Theory Department
Max Planck Institute of Microstructure Physics
Theory Department   >   Prof. Dr. E. K. U. Gross   >   Articles
Articles       Highlighted Publications       Books       Résumé

2019

Exact factorization-based density functional theory of electron-phonon systems,
R. Requist, C.R. Proetto, and E.K.U. Gross, Phys. Rev. B 99, 165136 (2019).
Direct evaluation of the isotope effect within the framework of density functional theory for superconductors,
M. Lueders, P. Cudazzo, G. Profeta, A. Continenza, S. Massidda, A. Sanna, and E.K.U. Gross, J. Phys. Condens. Matter 31, 334001 (2019).
Electron-nuclear entanglement in the time-dependent molecular wavefunction,
F. Agostini, E.K.U. Gross, and B.F.E. Curchod, Computational and Theoretical Chemistry 1151, p. 99-106 (2019).
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Model Hamiltonian for strongly correlated systems: Systematic, self-consistent, and unique construction,
Ryan Requist and E.K.U. Gross, Physical Review B 99, 125114 (2019).
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Competing Spin Transfer and Dissipation at Co/Cu(001) Interfaces on Femtosecond Timescales,
J. Chen, U. Bovensiepen, A. Eschenlohr, T. Müller, P. Elliott, E. K. U. Gross, J. K. Dewhurst and S. Sharma, Physical Review Letters 122, (6),pp 067202/1-6 (2019).
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2018

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Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide,
M. Moreno, A. Zacarias, L. Velasquez, G. Gonzalez, M. Alegr-Arcos, F. Gonzalez-Nilo, E.K.U. Gross, Data in Brief 20, 2054-2064 (2018).
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Accurate formula for the macroscopic polarization of strongly correlated materials,
R. Requist and E.K.U. Gross , Phys. Journal of Physical Chemistry Letters 9, (24),pp 7045-7051 (2018).
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Substrate-Controlled Ultrafast Spin Injection and Demagnetization ,
J. K. Dewhurst, S. Shallcross, E. K. U. Gross, and S. Sharma, Phys. Rev. Applied 10, 044065 (2018).
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Controlling observables in normal, hybrid and Josephson junctions,
K.J. Pototzky, A. Zacarias and E.K.U. Gross, Molecular Physics 116, (19-20), 2449 (2018).
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Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory ,
S. Sharma, E.K.U. Gross, A. Sanna, and J.K. Dewhurst, J. Chem. Theory Comput. 14, (3),pp 1247-1253 (2018).
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Laser-Induced Intersite Spin Transfer,
J.K. Dewhurst, P. Elliott, S. Shallcross, E.K.U. Gross, and S. Sharma , Nano Lett. 18 (3),pp 1842-1848 (2018).
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Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF,
Chen Li, R. Requist, and E.K.U. Gross, Journal of Chemical Physics 148, (8),pp 084110/1-10 (2018)
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IR and NMR spectroscopic correlation of enterobactin by DFT,
M. Moreno, A. Zacarias, A. Porzel, L. Velasquez, G. Gonzalez, M. Alegria-Arcos, F. Gonzalez-Nilo, E.K.U. Gross, Spectrochim Acta A Mol Biomol Spectrosc. 198, 264 (2018).
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Ab-initio Eliashberg theory: Making genuine predictions of superconducting features,
Sanna, A., Flores Livas, J. A., Davydov, A., Profeta, G., Dewhurst, J. K., Sharma, S., Gross, E. K. U., Journal of the Physical Society of Japan 87, (4),pp 041012/1-8 (2018).
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2017

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How interatomic steps in the exact Kohn-Sham potential relate to derivative discontinuities of the energy,
Hodgson, M. J. P., Kraisler, E., Schild, A., E.K.U. Gross, Journal of Physical Chemistry Letters 8, (24),pp 5974-5980 (2017).
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Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas,
T. Baldsiefen, A. Cangi, F.G. Eich, E.K.U. Gross, Physical Review A 96, 062508 (2017).
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Asymptotic analysis of the Berry curvature in the E ⊗ e Jahn-Teller model,
Requist, R., Proetto, C. R., E.K.U. Gross, Physical Review A 96, (6), 062503/1-11 (2017).
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Spin-density fluctuations and the fluctuation-dissipation theorem in 3d ferromagnetic metals ,
Wysocki, A. L., Valmispild, V. N., Kutepov, A., Sharma, S., Dewhurst, J. K., Gross, E. K. U., Lichtenstein, A. I., Antropov, V. P., Physical Review B 96 (2017).
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L10 Stacked Binaries as Candidates for Hard-Magnets: FePt, MnAl and MnGa,
Y.-I. Matsushita, G. Madjarova, J.A. Flores-Livas, J.K. Dewhurst, C. Felser, S. Sharma and E.K.U. Gross, Annalen der Physik 529, 1600412 (2017).
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On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation,
A. Scherrer, Agostini, F.,Sebastiani, D., Gross, E. K. U., Vuilleumier, R., Phys. Rev. X 7, 031035 (2017).
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Spin Flips versus Spin Transport in Nonthermal Electrons Excited by Ultrashort Optical Pulses in Transition Metals,
V. Shokeen, Sanchez Piaia, M., Bigot, J.-Y. , Mueller, T. , Elliott, P., Dewhurst, J. K., Sharma, S., Gross, E. K. U., Phys. Rev. Lett. 119, 107203 (2017).
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Was fallende Katzen für die Dichtefunktionaltheorie bedeuten,
R. T. Requist, Gross, E. K. U., Jahrbuch 2016/2017 der Max-Planck-Gesellschaft (2017).
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Surface hopping in laser-driven molecular dynamics,
T. Fiedlschuster, Handt, J., Gross, E.K.U., Schmidt, R., Phys. Rev. A 95, 063424 (2017).
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Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence,
Seung Kyu Min, Federica Agostini, Ivano Tavernelli, E.K.U. Gross, J. Phys. Chem. Lett. 8, 3048 (2017).
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Ultrafast demagnetization in bulk versus thin films: an ab-initio study,
K. Krieger, P. Elliott, T. Müller, N. Singh, J. K. Dewhurst, E.K.U. Gross, S. Sharma, Journal of Physics: Condensed Matter 29, 22, pp 224001/1-7 (2017) .
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Exact single-electron approach to the dynamics of molecules in strong laser fields ,
Schild, A., Gross, E. K. U. , Physical Review Letters 118, (16), pp 163202/1-5 (2017).
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Understanding band gaps of solids in generalized Kohn-Sham theory ,
J.P. Perdew, W. Yang, K. Burke, Z. Yang, E.K.U. Gross, M. Scheffler, G.E. Scuseria, T.M. Henderson, I. Ying Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Grushin, A. Goerling, PNAS 114, 2801 (2017).
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Electron-nuclear wave-packet dynamics through a conical intersection,
K. Hader, J. Albert, E.K.U. Gross, and V. Engel, The Journal of Chemical Physics 146, 074304 (2017).
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Large magnetocrystalline anisotropy in tetragonally distorted Heuslers: a systematic study,
Y.-I. Matsushita, G, Madjarova, J.K. Dewhurst, S. Shallcross, C. Felser, S. Sharma and E.K.U. Gross, J. Phys. D: Appl. Phys. 50, 095002 (2017).
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Ab initio study of doping effects in the 42214 compounds: A new family of layered iron-based superconductors ,
F. Bucci, A. Sanna, G. Profeta, A. Continenza, E. K. U. Gross, Physical Review B 95, 1, pp 014415/1-8 (2017).
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Reversible formation of 2D electron gas at the LaFeO$_3$/SrTiO$_3$ interface via control of oxygen vacancies,
Xu, P., Han, W., Rice, P. M., Jeong, J., Samant, M. G., Mohseni, K., Meyerheim, H. L., Ostanin, S., Maznichenko, I. V., Mertig, I., Gross, E. K. U., Ernst, A., Parkin, S. S. P., Advanced Materials 29, pp 1604447/1-8 (2017).
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2016

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Ultrafast laser induced local magnetization dynamics in Heusler compounds,
P. Elliott, T. Müller, J. K. Dewhurst, S. Sharma, E. K. U. Gross, Scientific Reports 6, 38911 (2016).
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Exact factorization-based density functional theory of electrons and nuclei ,
Ryan Requist and E.K.U. Gross, Physical Review Letters 117 ,(19), 193001/1-6 (2016).
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An efficient algorithm for time propagation as applied to linearized augmented plane wave method ,
J.K. Dewhurst, K. Krieger, S. Sharma, E.K.U. Gross, Computer Physics Communications 209, (9), 92-95 (2016) .
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Comment on "Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme" ,
Sharma, S., Dewhurst, J. K., Sanna, A., Gross, E. K. U., Physical Review Letters 117 (15), 159701/1-1 (2016).
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The optimal one-dimenstional periodic table: a modified Pettifor chemical scale from data mining ,
Henning Glawe, Antonio Sanna, E.K.U. Gross, Miguel A.L. Marques, New J. Phys. 18, 093011 (2016).
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Ab initio theory of iron-based superconductors,
Essenberger, F., Sanna, A., Buczek, P., Ernst, A., Sandratskii, L. M., Gross, E. K. U., Physical Review B 94, (1),pp 014503/1-6 (2016).
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Electronic flux density beyond the Born-Oppenheimer approximation,
Schild, A., Agostini, F., Gross, E. K. U., The Journal of Physical Chemistry A 120, (19),pp 3316-3325 (2016).
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An exact factorization perspective on quantum interferences in nonadiabatic systems,
Curchod, B., Agostini, F., Gross, E. K. U., The Journal of Chemical Physics 145, (3),pp 034103/1-13 (2016).
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Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods,
F. Agostini, S.K. Min, A. Abedi, E.K.U. Gross, J. Chem. Theory Comput., 12, 2127 (2016).
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Molecular geometric phase from the exact electron-nuclear factorization,
R. Requist, F. Tandetzky, E.K.U. Gross, Phys. Rev. A 93, 042108 (2016).
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High temperature superconductivity in sulfur and selenium hydrides at high pressure,
J.A. Flores-Livas, A. Sanna, E.K.U. Gross, Eur. Phys. J. B 89, 63 (2016).
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42214 layered Fe-based superconductors: An ab initio study of their structural, magnetic, and electronic properties,
F. Bucci, A. Sanna, A. Continenza, S. Katrych, J. Karpinski, E.K U. Gross, G. Profeta, Phys. Rev. B 93, 024518 (2016).
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Reproducibility in density functional theory calculations of solids,
K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, St. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, St. de Gironcoli, Th. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dulak, O. Eriksson, J.A. Flores Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, St. Goedecker, X. Gonze, O. Granas, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iusa, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Kücükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W/ Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, S. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, St. Cottenier, Science 351, aaa3000 (2016).
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Swift thermal steering of domain walls in ferromagnetic MnBi stripes, A. Sukhov, L. Chotorlishvili,
A. Ernst, X. Zubizarreta, S. Ostanin, I. Mertig, E.K.U. Gross, J. Berakdar, Scientific Reports 6, 24411 (2016).
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Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
J.A. Flores-Livas, M. Amsler, C. Heil, A. Sanna, L. Boeri, G. Profeta, C. Wolverton, S. Goedecker, E.K.U. Gross, Phys. Rev. B 93, 020508 (R) (2016).
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Optimal control of laser-induced spin-orbit mediated ultrafast demagnetization,
P. Elliott, K. Krieger, J.K. Dewhurst, S. Sharma and E.K.U. Gross, New J. Phys. 18, 013014 (2016).
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2015

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Reduced-density-matrix-functional theory at finite temperature: Theoretical foundations,
Tim Baldsiefen, Attila Cangi, and E. K. U. Gross, Phys. Rev. A 92, 052514 (2015).
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Spectrum for nonmagnetic Mott insulators from power functional within reduced density matrix functional theory ,
Y. Shinohara, S. Sharma, S. Shallcross, N.N. Lathiotakis and E.K.U. Gross, J. Chem. Theory Comput. 11, 4895 (2015).
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Laser-induced electron localization in H2+: mixed quantum-classical dynamics based on the exact time-dependent potential energy surface,
Yasumitsu Suzuki, Ali Abedi, Neepa T. Maitra and E.K.U. Grosss, Phys.Chem.Chem.Phys. 17, 29271 (2015).
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Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes,
Federica Agostini, Seung Kyu Min, E. K. U. Gross, Annalen der Physik 527, 546-555 (2015).
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Laser-induced demagnetization at ultrashort time scales: Predictions of TDDFT,
K. Krieger, J.K. Dewhurst, P. Elliott, S. Sharma, and E.K.U. Gross, J. Chem. Theory Comput. 11, 4870 (2015).
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Multiplicity of solutions to GW-type approximations,
F. Tandetzky, J. K. Dewhurst, S. Sharma, and E. K. U. Gross, Phys. Rev. B 92, 115125 (2015).
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Doping-induced metal-insulator phase transition in NiO - a reduced density matrix functional theory perspective ,
Y. Shinohara, S. Sharma, J.K. Dewhurst, S. Shallcross, N.N. Lathiotakis, E.K.U. Gross, New J. Phys. 17, 093038 (2015).
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First-principles calculation of the real-space order parameter and condensation and condensation energy density in phonon-mediated superconductors,
A. Linscheid, A. Sanna, A. Floris, E.K.U. Gross, Phys. Rev. Lett. 115, 097002 (2015).
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Almost exact exchange at almost no computational cost in electronic structure,
Peter Elliott, Attila Cangi, Stefano Pittalis, E. K. U. Gross, and Kieron Burke, Phys. Rev. A 92, 022513 (2015).
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Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function ,
Arne Scherrer, Federica Agostini, Daniel Sebastiani, E. K. U. Gross, and Rodolphe Vuilleumier, Journal of Chemical Physics 143, 074106 (2015).
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Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes,
Seung Kyu Min, Federica Agostini, and E.K.U. Gross, Phys. Rev. Lett. 115, 073001 (2015).
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Enhancing and controlling single-atom high-harmonic generation spectra: A time-dependent density-functional scheme,
Castro, A., Rubio, A., Gross, E. K. U., European Physical Journal B 88, (8),pp 191/1-9 (2015).
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Ab initio theory of superconductivity in a magnetic field. II. Numerical solution,
A. Linscheid, A. Sanna, and E. K. U. Gross, Phys. Rev. B 92 (16) pp 024506/1-15 (2015).
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Ab initio theory of superconductivity in a magnetic field. I. Spin density functional theory for superconductors and Eliashberg equations,
A. Linscheid, A. Sanna, F. Essenberger, and E. K. U. Gross, Phys. Rev. B 92, 024505 (2015).
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Thermal conductivity in PbTe from first principles,
A.H. Romero, E.K.U. Gross, M.J. Verstraete, Olle Hellman, Phys. Rev. B 91, 214310 (2015).
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Excitons in Organics Using Time-Dependent Density Functional Theory: PPV, Pentacene, and Picene
S. Sharma, J.K. Dewhurst, S. Shallcross, G.K. Madjarova, E.K.U. Gross, Journal of Chemical Theory and Computation 11, 1710 (2015).
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The exact forces on classical nuclei in non-adiabatic charge transfer
Federica Agostini, Ali Abedi, Yasumitsu Suzuki, Seung Kyu Min, Neepa T. Maitra, and E.K.U. Gross, Journal of Chemical Physics 142, 084303 (2015).
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Local measurement of the Eliashberg function of Pb islands: Enhancement of electron-phonen coupling by quantum well states
Michael Schackert, Tobias Märkl, Jasmin Jandke, Martin Hölzer, Sergey Ostanin, E.K.U. Gross, Arthur Ernst, Wulf Wulfhekel, Phys. Rev. Lett. 114, 047002 (2015).
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2014

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Superconducting pairing mediated by spin fluctuations from first principles
F. Essenberger, A. Sanna, A. Linscheid, F. Tandetzky, G. Profeta, P. Cudazzo, E.K.U. Gross, Physical Review B 90, 214504 (2014).
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Is the Molecular Berry Phase an Artifact of the Born-Oppenheimer Approximation?
Seung Kyu Min, Ali Abedi, Kwang S. Kim, and E. K. U. Gross , Phys. Rev. Lett. 113, 263004 (2014),
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Classical nuclear motion coupled to electronic non-adiabatic transitions
Federica Agostini, Ali Abedi, and E. K. U. Gross, Journal of Chemical Physics 141, 214101 (2014) ,
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Optical response of extended systems using time-dependent density functional theory.
S. Sharma, J. K. Dewhurst and E. K. U. Gross, First Principles Approaches to Spectroscopic Properties of Complex Materials, Eds. Cristina Di Valentin, Silvana Botti and Matteo Cococcioni, Springer Series Topics in Current Chemistry Vol. 347, pp 235-257 (2014). ISBN 978-3-642-55068-3,
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Thermal density functional theory in context.
Aurora Pribram-Jones, Stefano Pittalis, E.K.U. Gross and Kieron Burke, Frontiers and Challenges in Warm Dense Matter, Eds. Frank Graziani, Michael P. Desjarlais, Ronald Redmer, Samuel B. Trickey, Springer Lecture Notes in Computational Science and Engineering Vol. 96, pp 25-60 (2014). ISBN 978-3-319-04912-0
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Virial theorem and exact properties of density functionals for periodic systems
Mirhosseini, H., Cangi, A., Baldsiefen, T., Sanna, A., Proetto, C., Gross, E. K. U. Physical Review B 89, (22),pp 220102(R)/1-5 (2014),
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Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory
A. Castro, E.K.U. Gross , J. Phys. A: Math. Theor. 47, 025204/1-15 (2014),
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Mixed quantum-classical dynamics from the exact decomposition of electron-nuclear motion
Abedi Khaledi, A., Agostini, F., Gross, E. K. U. Europhys. Lett.106,(05), pp 33001/1-6 (2014),
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Electronic Schrödinger equation with nonclassical nuclei
Suzuki, Y., Abedi Khaledi, A., Maitra, N. T., Yamashita, K., Gross, E. K. U. , Physical Review A 89, (4), pp 040501(R)/1-5 (2014),
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How to represent crystal structures for machine learning: Towards fast prediction of electronic properties
Schütt, K. T., Glawe, H., Brockherde, F., Sanna, A., Müller, K. R., Gross, E. K. U. , Physical Review B 89, (20), pp 205118/1-5 (2014),
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Electronic non-adiabatic states: towards a density functional theory beyond the Born-Oppenheimer approximation
Nikitas I. Gidopoulos, Gross, E. K. U., Phil. Trans. R. Soc. A 372, 20130059 (2014),
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2013

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Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: A fresh look at non-adiabatic processes
Agostini, F., Abedi Khaledi, A., Suzuki, Y., Gross, E. K. U., Molecular Physics 111, (22-23),pp 3625-3640 (2013),
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Potential functionals versus density functionals
A. Cangi, E.K.U. Gross, and K. Burke, Phys. Rev. A 88, 062505/1-14 (2013),
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Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms
M. Hellgren, and Gross, E. K. U.,Phys. Rev. A 88, ,052501/1-15 (2013),
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Transverse Spin-Gradient Functional for Noncollinear Spin-Density-Functional Theory
F.G. Eich, and Gross, E. K. U.,Phys. Rev. Lett. 111, ,156401 (2013),
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Optimal control of strong-field ionization with time-dependent density-functional theory
Maria Hellgren, Esa Räsänen, and Gross, E. K. U., Phys. Rev. A  88, ,013414110 (2013),
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Dynamical steps that bridge piecewise adiabatic shapes in the exact time-dependent potential energy surface
Abedi Khaledi, A., Agostini, F., Suzuki, Y., Gross, E. K. U., Physical Review Letters 110, (26),pp 263001/1-5 (2013),
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Minimization procedure in reduced density matrix functional theory by means of an effective noninteracting system
Baldsiefen, T., Gross, E. K. U., Computational and Theoretical Chemistry 1003, pp 114-122 (2013),
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Spectral density and metal-insulator phase transition in Mott insulators within reduced density matrix functional theory
Sharma, S., Dewhurst, J. K., Shallcross, S., Gross, E. K. U., Physical Review Letters 110, (11),pp 116403/1-5 (2013),
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2012

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Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
Abedi, A., Maitra, N. T., Gross, E. K. U., Journal of Chemical Physics 137, (22),pp 22A530/1-14 (2012),
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Quantum optimal control
Castro, A., Gross, E. K. U., Fundamentals of Time-Dependent Density Functional Theorypp 265-276 (Eds.) Marques, M A. L., Maitra, N. T., Nogueira, F. M. S., Gross, E. K. U. and Rubio, A.,Springer, Heidelberg, Germany 2012,
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Controlling the dynamics of many-electron systems from first principles: A combination of optimal control and time-dependent density-functional theory
Castro, A., Werschnik, J., Gross, E. K. U., Physical Review Letters 109, (15),pp 153603/1-5 (2012),
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Ab initio angle- and energy resolved photoelectron spectroscopy with time-dependent density-functional theory
De Giovannini, U., Varsano, D., Marques, M. A. L., Appel, H., Gross, E. K. U., Rubio, A., Physical Review A 86, (6),pp 062515/1-14 (2012),
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Paramagnons in FeSe close to a magnetic quantum phase transition: Ab initio study
Essenberger, F., Buczek, P., Ernst, A., Sandratskii, L. M., Gross, E. K. U., Physical Review B 86, (6),pp 060412(R)/1-5 (2012),
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Introduction to TDDFT
Gross, E. K. U., Maitra, N. T., Fundamentals of Time-Dependent Density Functional Theorypp 53-99 (Eds.) Marques, M A. L., Maitra, N. T., Nogueira, F. M. S., Gross, E. K. U. and Rubio, A.,Springer, Heidelberg, Germany 2012,
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Effect of discontinuities in Kohn-Sham-based chemical reactivity theory
Hellgren, M., Gross, E. K. U., Journal of Chemical Physics 136, (11),pp 114102/1-6 (2012),
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Discontinuities of the exchange-correlation kernel and charge transfer excitations in time-dependent density-functional theory
Hellgren, M., Gross, E. K. U., Physical Review A 85, (2),pp 022514/1-6 (2012),
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Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation
Hellgren, M., Rohr, D. R., Gross, E. K. U., Journal of Chemical Physics 136, (3),pp 034106/1-9 (2012),
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Correlation effects in bistability at the nanoscale: Steady state and beyond
Khosravi, E., Uimonen, A.-M., Stan, A., Stefanucci, G., Kurth, S., van Leeuwen, R., Gross, E. K. U., Physical Review B 85, (7),pp 075103/1-12 (2012),
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Multicomponent density-functional theory
van Leeuwen, R., Gross, E. K. U., Fundamentals of Time-Dependent Density Functional Theorypp 249-263 (Eds.) Marques, M A. L., Maitra, N. T., Nogueira, F. M. S., Gross, E. K. U. and Rubio, A.,Springer, Heidelberg, Germany 2012,
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Phononic self-energy effects and superconductivity in CaC6
Sanna, A., Pittalis, S., Dewhurst, J. K., Monni, M., Sharma, S., Ummarino, G., Massidda, S., Gross, E. K. U., Physical Review B 85, (18),pp 184514/1-8 (2012),
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First principles study of rare-earth doped superconducting CaFe2As2
Sanna, A., Profeta, G., Massidda, S., Gross, E. K. U., Physical Review B 86, (1),pp 014507/1-5 (2012),
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Enhanced excitonic effects in the energy loss spectra of LiF and Ar at large momentum transfer
Sharma, S., Dewhurst, J. K., Sanna, A., Rubio, A., Gross, E. K. U., New Journal of Physics 14, (5),pp 053052/1-8 (2012),
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Ionization potentials and electron affinities from reduced-density-matrix functional theory
Zarkadoula, E. N., Sharma, S., Dewhurst, J. K., Gross, E. K. U., Lathiotakis, N. N., Physical Review A 85, (3),pp 032504/1-7 (2012),
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2011

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Electronic structure via potential function approximation
Cangi, A., Lee, D., Elliott, P., Burke, K., Gross, E. K. U., Physical Review Letters 106, (23),pp 236404/1-4 (2011),
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Magnon spectrum of transition-metal-oxides: Calculations including long-range magnetic interactions using the LSDA+U method
Essenberger, F., Sharma, S., Dewhurst, J. K., Bersier, C., Cricchio, F., Nordström, L., Gross, E. K. U., Physical Review B 84, (17),pp 174425/1-12 (2011),
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Vibrational properties of MnO and NiO from DFT + U-based density functional perturbation theory
Floris, A., de Gironcoli, S., Gross, E. K. U., Cococcioni, M., Physical Review B 84, (16),pp 161102(R)/1-4 (2011),
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Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations
Helbig, N., Fuks, J. I., Tokatly, I. V., Appel, H., Gross, E. K. U., Rubio, A., Chemical Physics 391, (1),pp 1-10 (2011),
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Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses
Krieger, K., Castro, A., Gross, E. K. U., Chemical Physics 391, (1),pp 50-61 (2011),
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Exact conditions in finite-temperature density-functional theory
Pittalis, S., Proetto, C. R., Floris, A., Sanna, A., Bersier, C., Burke, K., Gross, E. K. U., Physical Review Letters 107, (16),pp 163001/1-5 (2011),
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Theoretical investigation of optical conductivity in Ba(Fe1−xCox)2As2
Sanna, A., Bernardini, F., Profeta, G., Sharma, S., Dewhurst, J. K., Lucarelli, A., Degiorgi, L., Gross, E. K. U., Massidda, S., Physical Review B 83, (5),pp 054502/1-7 (2011),
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Boostrap approximation of the exchange-correlation kernel of time-dependent density-functional theory
Sharma, S., Dewhurst, J. K., Sanna, A., Gross, E. K. U., Physical Review Letters 107, (18),pp 186401/1-5 (2011),
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Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model
Uimonen, A.-M., Khosravi, E., Stan, A., Stefanucci, G., Kurth, S., van Leeuwen, R., Gross, E. K. U., Physical Review B 84, (11),pp 115103/1-10 (2011),
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2010

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Exact factorization of the time-dependent electron-nuclear wave function
Abedi, A., Maitra, N. T., Gross, E. K. U., Physical Review Letters 105, (12),pp 123002/1-4 (2010),
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Time-dependent natural orbitals and occupation numbers
Appel, H., Gross, E. K. U., Europhysics Letters 92, (10),pp 23001/1-5 (2010),
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Non-collinear spin-spiral phase for the uniform electron gas within reduced-density-matrix-functional theory
Eich, F. G., Kurth, S., Proetto, C. R., Sharma, S., Gross, E. K. U., Physical Review B 81, (2),pp 024430/1-9 (2010),
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Dynamical Coulomb blockade and the derivative discontinuity of time-dependent density functional theory
Kurth, S., Stefanucci, G., Khosravi, E., Verdozzi, C., Gross, E. K. U., Physical Review Letters 104, (23),pp 236801/1-4 (2010),
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Discontinuities of the chemical potential in reduced density matrix functional theory
Lathiotakis, N. N., Sharma, S., Helbig, N., Dewhurst, J. K., Marques, M. A. L., Eich, F. G., Baldsiefen, T., Zacarias, A., Gross, E. K. U., Zeitschrift für Physikalische Chemie 224, (3-4),pp 467-480 (2010),
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Static and dynamical susceptibility of LaO1−xFxFeAs
Monni, M., Bernardini, F., Profeta, G., Sanna, A., Sharma, S., Dewhurst, J. K., Bersier, C., Continenza, A., Gross, E. K. U., Massidda, S., Physical Review B 81, (10),pp 104503/1-7 (2010),
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Real-time switching between multiple steady states in quantum transport
Uimonen, A.-M., Khosravi, E., Stefanucci, G., Kurth, S., van Leeuwen, R., Gross, E. K. U., Journal of Physics: Conference Series 220, pp 012018/1-10 (2010),
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Transport properties of chrysazine-type molecules
Zacarias, A., Gross, E. K. U., Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 125, (3-6),pp 535-541 (2010),
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2009

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Femtosecond laser pulse shaping for enhanced ionization
Castro, A., Räsänen, E., Rubio, A., Gross, E. K. U., EPL 87, (5),pp 53001/p1-p6 (2009),
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A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
Lathiotakis, N. N., Helbig, N., Zacarias, A., Gross, E. K. U., Journal of Chemical Physics 130, pp 064109/1-5 (2009),
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Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems
Pittalis, S., Räsänen, E., Gross, E. K. U., Physical Review A 80, (3),pp 032515/1-6 (2009),
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Acceleration of quantum optimal control theory algorithms with mixing strategies
A. Castro and E.K.U. Gross, Phys. Rev. E 79, 056704 (2009).
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Magnetism in CeFeAsO1-xFx and LaFeAsO1-xFx from first principles
S. Sharma, S. Shallcross, J. K. Dewhurst, A. Sanna, C. Bersier, S. Massidda, E.K.U. Gross, Phys. Rev. B 80, 184502 (2009).
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Adiabatic Connection and the Kohn-Sham variety of Potential-Functional Theory
E.K.U. Gross and C.R. Proetto, J. Chem. Theory Comput. 5, 844 (2009).
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Discontinuity of the chemical potential in RDMFT for open-shell systems
N. Helbig, N.N. Lathiotakis, E.K.U. Gross, Phys. Rev. A 79, 022504 (2009).
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A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
N.N. Lathiotakis, N. Helbig, A. Zacarias, E.K.U. Gross, J. Chem. Phys. 130, 064109 (2009).
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Bound States in Time-Dependent Quantum Transport: Oscillations and Memory Effects in Current and Density
E. Khosravi, G. Stefanucci, S. Kurth, E.K.U. Gross, Phys. Chem. Chem. Phys., 11, 4535 (2009).
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Electronic, vibrational and superconducting properties of CaBeSi: First-principles calculations
C. Bersier, A. Floris, A. Sanna, G. Profeta, A. Continenza, E.K.U. Gross, S. Massidda, Phys. Rev. B 79, 104503 (2009).
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Electronic Exchange in Quantum Rings: Beyond the local-density approximation
E. Räsänen, S. Pittalis, C.R. Proetto, E.K.U. Gross, Phys. Rev. B (Rapid Comm) 79, 121305 (2009).
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Multiband superconductivity in Pb, H under pressure and CaBeSi from ab-initio calculations
C. Bersier, A. Floris, P. Cudazzo, G. Profeta, A. Sanna, F. Bernardini, M. Monni, S. Pittalis, S. Sharma, H. Glawe, A. Continenza, S. Massidda, E.K.U. Gross, J. Phys.: Condens. Matter 21, 164209 (2009).
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Role of the Coulomb interaction in the superconducting properties of CaC6 and H under pressure within the density-functional theory for superconductors
S. Massidda, F. Bernardini, C. Bersier, A. Continenza, P. Cudazzo, A. Floris, H. Glawe, M. Monni, S. Pittalis, G. Profeta, A. Sanna, S. Sharma, E.K.U. Gross, Supercond. Sci. Technol. 22, 034006 (2009).
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Correlation energy of finite two-dimensional systems: toward non-empirical and universal modeling
S. Pittalis, E. Räsänen, C. Proetto, E.K.U. Gross, Phys. Rev. B 79, 085316 (2009).
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Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas
N.N. Lathiotakis, S. Sharma, J.K. Dewhurst, F. Eich, M.A.L. Marques, E.K.U. Gross, Phys. Rev. A (Rapid Comm) 79, 040501 (2009).
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2008

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Ab-initio Description of High-Temperature Superconductivity in Dense Molecular Hydrogen
P. Cudazzo, G. Profeta, A. Sanna, A. Floris, A. Continenza, S. Massidda, E.K.U. Gross, Phys. Rev. Lett. 100, 257001 (2008).
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Adiabatic approximation in nonperturbative time-dependent density-functional theory
M. Thiele, E.K.U. Gross, S. Kümmel, Phys. Rev. Lett. 100, 153004 (2008).
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Electron localization function for two-dimensional systems
E. Räsänen, A. Castro, E.K.U. Gross, Phys. Rev. B 77, 115108 (2008).
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Coherent quantum switch driven by optimized laser pulses
E. Räsänen, A. Castro, J. Werschnik, A. Rubio, E.K.U. Gross, Physica E 40, 1593 (2008),
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Time-dependent approach to electron pumping in open quantum systems
G. Stefanucci, S. Kurth, A. Rubio, E.K.U. Gross, Phys. Rev. B 77, 075339 (2008).
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Optimal Laser-Control of Double Quantum Dots
E. Räsänen, A. Castro, J. Werschnik, A. Rubio, E.K.U. Gross, Phys. Rev. B 77, 085324 (2008).
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Multicomponent Density-Functional Theory for Electrons and Nuclei
T. Kreibich, R. van Leeuwen, E.K.U.Gross, Phys. Rev. A 78, 022501 (2008).
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Exchange-correlation orbital functionals in current-density functional theory: Application to a quantum dot in magnetic fields
N. Helbig, S. Kurth, S. Pittalis, E. Räsänen, E.K.U. Gross, Phys. Rev. B 77, 245106 (2008).
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Reduced Density Matrix Functional for Many-Electron Systems
S. Sharma, J.K. Dewhurst, N.N. Lathiotakis, E.K.U. Gross, Phys. Rev. B 78 (Rapid Comm.), 201103 (2008).
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The role of bound states in time-dependent quantum transport
E.Khosravi, S. Kurth, G. Stefanucci, E.K.U. Gross, Appl. Phys. A 93, 355 (2008).
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2007

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First-Principles Approach to Noncollinear Magnetism: Towards Spin Dynamics
S. Sharma, J.K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, S. Shallcross, L. Nordström, E.K.U. Gross, Phys. Rev. Lett. 98, 196405 (2007).
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Optimal Control of Quantum Rings by Terahertz Laser Pulses
E. Räsänen, A. Castro, J. Werschnik, A. Rubio, E.K.U. Gross, Phys. Rev. Lett. 98, 157404 (2007).
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Multicomponent density-functional theory for time-dependent systems
O. Butriy, H. Ebadi, P.L. de Boeij, R. van Leeuwen, E.K.U. Gross, Phys. Rev. A 76, 052514 (2007).
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Exchange-energy functionals for finite two-dimensional systems
S. Pittalis, E. Räsänen, N. Helbig, E.K.U. Gross, Phys. Rev. B 76, 235314 (2007).
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Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem
S. Pittalis, S. Kurth, S. Sharma, E.K.U. Gross, J. Chem. Phys. 127, 124103 (2007).
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Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J.K. Dewhurst, E.K.U. Gross, Phys. Rev. B 76 (Rapid Comm.), 100401 (2007).
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Quantum Optimal Control Theory,
J. Werschnik and E.K.U. Gross, J. Phys. B: At. Mol. Opt. Phys. 40, R175-R211 (2007).
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Performance of one-body reduced density- matrix functionals for the homogeneous electron gas
N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007).
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Discontinuity of the chemical potential in reduced-density-matrix-functional theory
N. Helbig, N.N. Lathiotakis, M. Albrecht, E.K.U. Gross, Europhys. Lett. 77, 67003 (2007).
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Superconducting properties of MgB2 from first principles
A. Floris, A. Sanna, M. Lüders, G. Profeta, N.N. Lathiotakis, M.A.L. Marques, C. Franchini, E.K.U. Gross, A. Continenza, S. Massidda, Physica C 456, 45 (2007).
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Time dependent transport phenomena
G. Stefanucci, S. Kurth, E.K.U. Gross, A. Rubio, Molecular and nano electronics: analysis, design and simulation, J. Seminario, ed(s), Elsevier Series on Theoretical and Computational Chemistry 17, p. 247-284 (2007).
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Time-dependent electron localization function: A tool to visualize and analyze ultrafast processes
A. Castro, T. Burnus, M.A.L. Marques, E.K.U. Gross, in: Analysis and Control of Ultrafast Photoinduced Reactions, O. Kühn and L. Wöste, ed(s), Springer Series in Chemical Physics 87, 2007) p. 553-574.
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Two-band superconductivity in Pb from ab initio calculations
A. Floris, A. Sanna, S. Massidda, E.K.U. Gross, Phys. Rev. B 75, 054508 (2007).
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XMCD Analysis Beyond Standard Procedures
H. Wende, A. Scherz, C. Sorg, K. Baberschke, E.K.U. Gross, H. Appel, K. Burke, J. Minár, H. Ebert, A.L. Ankudinov, J.J. Rehr, Proceedings of the 13th International Conference on X-Ray Absorption Fine Structure-XAFS13 882, 78-82 (AIP Conference Proceedings, 2007).
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Anisotropic gap of superconducting CaC6: A first-principles density functional calculation
A. Sanna, G. Profeta, A. Floris, A. Marini, E.K.U. Gross, S. Massidda, Phys. Rev. B (Rapid Comm.) 75, 020511 (2007).
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2006

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Optimal Control of charge transfer
J. Werschnik and E.K.U. Gross, in: Physical Chemistry of Interfaces and Nanomaterials V, M. Spitler and F. Willig, ed(s), Proc. SPIE 6325, 63250Q(1-13) (ISBN: 9780819464040, doi: 10.1117/12.680065).
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On the degeneracy of atomic states within exact-exchange (spin-) density functional theory
S. Pittalis, S. Kurth, E.K.U. Gross, J. Chem. Phys. 125, 084105 (2006).
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Time-dependent transport through single molecules: Nonequilibrium Green's functions
G. Stefanucci, C.-O. Almbladh, S. Kurth, E.K.U. Gross, A. Rubio, R. van Leeuwen, N.E. Dahlen, U. von Barth, Springer Lecture Notes in Physics 706, 479-492 (2006).
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Back to the ground-state: Electron gas
M. Lein and E.K.U. Gross, Springer Lecture Notes in Physics 706, 423-434 (2006).
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Multicomponent Density-Functional Theory
R. van Leeuwen and E.K.U. Gross, Springer Lecture Notes in Physics 706, 93-106 (2006).
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Basics of time-dependent density functional theory
E.K.U. Gross and K. Burke, Springer Lecture Notes in Physics 706, 1-17 (2006).
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Double-Pole Approximation in Time-Dependent Density Functional Theory
H. Appel, E.K.U. Gross, K. Burke, Int. J. Quant. Chem. 106, 2840-2847 (2006).
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Optimized Effective Potential Method in Current-Spin-Density-Functional Theory
S. Pittalis, S. Kurth, N. Helbig, E.K.U. Gross, Phys. Rev. A 74, 062511 (2006).
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Density functional theory for superconductors
M. Lüders, M.A.L. Marques, A. Floris, G. Profeta, N.N. Lathiotakis, C. Franchini, A. Sanna, A. Continenza, S. Massidda, E.K.U. Gross, Psi-k newsletter 76 p. 54-73 (2006): Scientific highlight of the month.
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Ab initio prediction of pressure-induced superconductivity in potassium
A. Sanna, C. Franchini, A. Floris, G. Profeta, N.N. Lathiotakis, M. Lüders, M.A.L. Marques, E.K.U. Gross, A. Continenza, S. Massidda, Phys. Rev. B 73, 144512 (2006).
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Resonant inelastic soft X-ray scattering of Be chalcogenides
D. Eich, O. Fuchs, U. Groh, L. Weinhardt, R. Fink, E. Umbach, C. Heske, A. Fleszar, W. Hanke, E.K.U. Gross, C. Bostedt, T. v. Buuren, N. Franco, L.J. Terminello, M. Keim, G. Reuscher, H. Lugauer, A. Waag, Phys. Rev. B 73, 115212 (2006).
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Superconducting properties of Lithium, Potassium and Aluminium under Extreme Pressure: A First-Principles Study
G. Profeta, C. Franchini, N.N. Lathiotakis, A. Floris, A. Sanna, M.A.L. Marques, M. Lüders, S. Massidda, E.K.U. Gross, A. Continenza, Phys. Rev. Lett. 96, 047003 (2006).
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Octopus: a tool for the application of time-dependent density functional theory
A. Castro, M.A.L. Marques, H. Appel, M. Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, E.K.U. Gross, A. Rubio, Physica Status Solidi 243, 2465 (2006).
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Exact Coulomb cutoff technique for supercell calculations
C.A. Rozzi, D. Varsano, A. Marini, E.K.U. Gross, A. Rubio, Phys. Rev. B 73, 205119 (2006).
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2005

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Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2
A. Continenza, G. Profeta, A. Floris, C. Franchini, S. Massidda, N.N. Lathiotakis, M.A.L. Marques, M. Lüders, E.K.U. Gross, J Supercond Incorp Novel Magn 18, 649 (2005).
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Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals
A. Scherz, E.K.U. Gross, H. Appel, C. Sorg, K. Baberschke, H. Wende, K. Burke, Phys. Rev. Lett. 95, 253006 (2005).
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Density functional theory
S. Kurth, M.A.L. Marques, E.K.U. Gross, in: Encyclopedia of Condensed Matter Physics, F. Bassani, J. Liedl, P. Wyder, ed(s) (Elsevier, 2005), p. 395.
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Open shells in reduced-density-matrix-functional theory
N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. A (Rapid Comm.) 72, 030501 (2005).
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Tailoring laser pulses with spectral and fluence constraints using optimal control theory
J. Werschnik and E.K.U. Gross, J. Opt. B: Quantum Semiclass. Opt. 7, S300 (2005).
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Superconducting properties of MgB2 from first principles
A. Floris, G. Profeta, N.N. Lathiotakis, M. Lüders, M.A.L. Marques, C. Franchini, E.K.U. Gross, A. Continenza, S. Massidda, Phys. Rev. Lett. 94, 037004 (2005).
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Time-dependent electron localization function
T. Burnus, M.A.L. Marques, E.K.U. Gross, Phys. Rev. A (Rapid Comm.) 71, 010501 (2005).
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Time-dependent quantum transport: A practical scheme using density functional theory
S. Kurth, G. Stefanucci, C.-O. Almbladh, A. Rubio, E.K.U. Gross, Phys. Rev. B 72, 035308 (2005).
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Time-dependent density functional theory: Past, present and future
K. Burke, J. Werschnik, E.K.U. Gross, J. Chem. Phys. 123, 062206 (2005).
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Optimal control of time-dependent targets
I. Serban, J. Werschnik, E.K.U. Gross, Phys. Rev. A 71, 053810 (2005).
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Ab-initio theory of superconductivity - II: Applications to elemental metals
M.A.L. Marques, M. Lüders, N.N. Lathiotakis, G. Profeta, A. Floris, L. Fast, A. Continenza, E.K.U. Gross, S. Massidda, Phys. Rev. B 72, 024546 (2005).
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Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals
M. Lüders, M.A.L. Marques, N.N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, E.K.U. Gross, Phys. Rev. B 72, 024545 (2005).
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2004

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The electron gas in TDDFT and SCDFT
M.A.L. Marques and E.K.U. Gross, Proceedings of the International School of Physics "Enrico Fermi", Course CLVII: The electron liquid paradigm in condensed matter physics, G.F. Giuliani and G. Vignale, ed(s), p. 127-167 (IOS, 2004).
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Time-dependent electron localization functions for coupled nuclear-electronic motion
M. Erdmann, E.K.U. Gross, V. Engel, J. Chem. Phys. 121, 9666 (2004).
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Density functional theory for superconductors
N.N. Lathiotakis, M.A.L. Marques, M. Lüders, L. Fast, E.K.U. Gross, Int. J. Quant. Chem. 99, 790 (2004).
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Time-Dependent Variational Approach to Molecules in Strong Laser Fields
T. Kreibich, R. van Leeuwen, E.K.U. Gross, Chem. Phys. 304, 183 (2004).
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Time-Dependent Density-Functional Theory
M.A.L. Marques and E.K.U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004).
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Exact-exchange density-functional calculations for noble-gas solids
R.J. Magyar, A. Fleszar, E.K.U. Gross, Phys. Rev. B 69, 045111 (2004).
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2003

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Excitations in Time-Dependent Density-Functional Theory
H. Appel, E.K.U. Gross, K. Burke, Phys. Rev. Lett. 90, 043005 (2003).
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Towards time-dependent density-functional theory for molecules in strong laser pulses
T. Kreibich, N.I. Gidopoulos, R. van Leeuwen, E.K.U. Gross, Progress in Theoretical Chemistry and Physics 14, 69 (2003).
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Time-dependent density functional theory
M.A.L. Marques and E.K.U. Gross, in: A Primer in Density Functional Theory, C. Fiolhais, F. Nogueira, M.A.L. Marques, ed(s), (Springer Lecture Notes in Physics, vol. 620, 2003) p. 144-184.
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2002

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Magnetic phenomena in solids
H. Ebert and E.K.U. Gross, in: Relativistic Effects in Heavy-Element Chemistry and Physics, B. Hess, ed(s), (John Wiley & Sons, 2002) p. 163-217.
Spurious Interactions and Their Correction, in the Ensemble-Kohn-Sham Scheme for Excited States
N.I. Gidopoulos, P.G. Papaconstantinou, E.K.U. Gross, Phys. Rev. Lett. 88, 033003 (2002).
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The Effect of the Electron-Electron Interaction in Above-Threshold Double Ionization
M. Lein, E.K.U. Gross, V. Engel, Laser Phys. 12, 487 (2002).
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Strong-field ionization dynamics of a model H-2 molecule
M. Lein, T. Kreibich, E.K.U. Gross, V. Engel, Phys. Rev. A 65, 033403 (2002).
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Ten topical questions in time-dependent density functional theory
N.T. Maitra, K. Burke, H. Appel, E.K.U. Gross, R. van Leeuwen, in: Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr, K.D. Sen, ed(s), (World Scientific, 2002) p. 1186-1225.
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Static and Time-Dependent Many-Body Effects via Density-Functional Theory
H. Appel and E.K.U. Gross, Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, J. Grotendorst, D. Marx, A. Muramatsu, ed(s), (John von Neumann Institute for Computing, NIC Series, Volume 10, 2002) p. 255-268.
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A hybrid functional for the exchange-correlation kernel in time-dependent density functional theory
K. Burke, M. Petersilka, E.K.U. Gross, in: Recent Advances in Density Functional Methods, vol. III, V. Varone, P. Fantucci, A. Bencini, ed(s), (World Scientific, 2002) p. 67-79.
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Ensemble-Hartree-Fock Scheme for Excited States; The Optimized Effective Potential Method
N.I. Gidopoulos, P.G. Papaconstantinou, E.K.U. Gross, Physica B 318, 328 (2002).
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2001

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Calculating the critical temperature of superconductors from first principles
E.K.U. Gross, M.A.L. Marques, M. Lüders, L. Fast, American Institute of Physics CP 577, 177 (2001).
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Relativistic Theory of Superconductivity
K. Capelle, M.A.L. Marques, E.K.U. Gross, Condensed Matter Theories 16, 253 (2001).
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Multicomponent density-functional theory for electrons and nuclei
T. Kreibich and E.K.U. Gross, Phys. Rev. Lett. 86, 2984 (2001).
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Phase-space analysis of double ionization
M. Lein, V. Engel, E.K.U. Gross, Optics Express 8, 411 (2001).
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Discrete peaks in above-threshold double-ionization spectra
M. Lein, E.K.U. Gross, V. Engel, Phys. Rev. A 64, 023406 (2001).
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Even-Harmonic Generation due to Beyond-Born Oppenheimer Dynamics
T. Kreibich, M. Lein, V. Engel, E.K.U. Gross, Phys. Rev. Lett. 87, 103901 (2001).
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Pressure Dependence of HgSe Elastic Properties: Ultrasound Propagation, X-Ray Diffraction Measurements and ab initio Calculations
B. Morin, M. Fischer, W. Szuszkiewicz, E. Dynowska, W. Paszkowicz, J. Domagaha, C. Lathe, A. Fleszar, E.K.U. Gross, Proc. Narrow Gap Semiconductors 10, 86 (2001).
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2000

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Orbital functionals in density functional theory: the optimized effective potential method
T. Grabo, T. Kreibich, S. Kurth, E.K.U. Gross, in: Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation, V.I. Anisimov, ed(s), (Gordon and Breach, 2000), p 203 - 311.
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On the mechanism of strong-field double photoionization in the helium atom
M. Lein, E.K.U. Gross, V. Engel, J. Phys. B 33, 433 (2000).
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Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality
M. Lein, E.K.U. Gross, J. Perdew, Phys. Rev. B 61, 13431 (2000).
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Molecular excitation energies from time-dependent density-functional theory
T. Grabo, M. Petersilka, E.K.U. Gross, J Mol Struc-Theochem 501, 353 (2000).
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Excitation energies from time-dependent density-functional theory using exact and approximate potentials
M. Petersilka, E.K.U. Gross, K. Burke, Int. J. Quant. Chem. 80, 534 (2000).
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Intense-field double ionization of helium: Identifying the mechanism
M. Lein, E.K.U. Gross, V. Engel, Phys. Rev. Lett. 85, 4707 (2000).
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1999

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Towards the description of van der Waals interactions within density-functional theory
M. Lein, J.F. Dobson, E.K.U. Gross, J. Comput. Chem. 20, 12 (1999).
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Strong-field double ionization of Helium, a density functional perspective
M. Petersilka and E.K.U. Gross, Laser Phys. 9, 105 (1999).
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Asymptotic properties of the optimized effective potential
T. Kreibich, S. Kurth, T. Grabo, E.K.U. Gross, Adv. Quant. Chem. 33, 31 (1999).
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Orbital functionals in static and time-dependent density-functional theory
E.K.U. Gross, T. Kreibich, M. Lein, M. Petersilka, in: Electron Correlations and Materials Properties, A. Gonis, N. Kioussis, M. Ciftan, ed(s), (Plenum, 1999) p. 393.
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Relativistic framework for microscopic theories of superconductivity I: The Dirac equation for superconductors
K. Capelle and E.K.U. Gross, Phys. Rev. B 59, 7140 (1999).
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Relativistic framework for microscopic theories of superconductivity II: The Pauli equation for superconductors
K. Capelle and E.K.U. Gross, Phys. Rev. B 59, 7155 (1999).
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Theory of Relativistic Effects in Superconductors
M.A.L. Marques, K. Capelle, E.K.U. Gross, Physica C 317-318, 508 (1999).
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Local density approximation for superconductors
S. Kurth, M.A.L. Marques, M. Lüders, E.K.U. Gross, Phys. Rev. Lett. 83, 2628 (1999).
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1998

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A guided tour of time-dependent density functional theory
K. Burke and E.K.U. Gross, in: Density Functionals: Theory and Applications, D. Joubert, ed(s), Springer Lecture Notes in Physics 500, -116-146 (1998).
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Approximate relativistic optimized potential method
T. Kreibich, E.K.U. Gross, E. Engel, Phys. Rev. A 57, 138 (1998).
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Analysis of dichroism in the electromagnetic response of superconductors
K. Capelle, E.K.U. Gross, B.L. Györffy, Phys. Rev. B 58, 473 (1998).
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Time-dependent optimized effective potential in the linear response regime
M. Petersilka, U.J. Gossmann, E.K.U. Gross, in: Electronic Density Functional Theory: Recent Progress and New Directions, J.F. Dobson, G. Vignale, M.P. Das, ed(s), (Plenum, New York, 1998), p 177 - 197.
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1997

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Density functional theory for triplet superconductors
K. Capelle and E.K.U. Gross, Int. J. Quant. Chem. 61, 325 (1997).
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Many-electron atoms in strong femto-second laser pulses: A density-functional study
C.A. Ullrich and E.K.U. Gross, Comments on Atomic and Molecular Physics 33, 211 (1997).
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Optimized effective potential for atoms and molecules
T. Grabo, T. Kreibich, E.K.U. Gross, Molecular Engineering 7, 27 (1997).
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High harmonic generation in hydrogen and helium atoms subject to one- and two-color laser pulses
S. Erhard and E.K.U. Gross, in: Multiphoton Processes 1996, P. Lambropoulus and H. Walther, ed(s), IOP Conference Series 154, 37 (1997).
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Spin-density functionals from current-density functional theory and vice versa: A road towards new approximations
K. Capelle and E.K.U. Gross, Phys. Rev. Lett. 78, 1872 (1997).
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Theory of dichroism in the electromagnetic response of superconductors
K. Capelle, E.K.U. Gross, B.L. Györffy, Phys. Rev. Lett. 78, 3753 (1997).
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Time-dependent density functional theory beyond linear response: An exchange-correlation potential with memory
J.F. Dobson, M.J. Bünner, E.K.U. Gross, Phys. Rev. Lett. 79, 1905 (1997).
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The optimized effective potential method of density functional theory: Applications to atomic and molecular systems
T. Grabo and E.K.U. Gross, Int. J. Quant. Chem. 64, 95 (1997).
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Relativistic approach to dichroism in superconducters
K. Capelle, E.K.U. Gross, B.L. Györffy, Psi-k Newsletter 19, 54 (1997).
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Current-density functional theory of spontaneously magnetized solids
H. Ebert, M. Battocletti, E.K.U. Gross, Europhys. Lett. 40, 545 (1997).
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1996

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Density functional theory of normal and superconducting electron liquids: Explicit functionals via the gradient expansion
C.A. Ullrich and E.K.U. Gross, Aust. J. Phys. 49, 103 (1996).
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Conventional quantum chemical correlation energy versus density-functional correlation energy
E.K.U. Gross, M. Petersilka, T. Grabo, in: Chemical Applications of Density Functional Theory, B.B. Laird, R.B. Ross, T. Ziegler, ed(s), ACS Symposium Series 629, 42 (1996).
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Time-dependent density-functional approach to atoms in strong laser pulses
C.A. Ullrich, S. Erhard, E.K.U. Gross, in: Super Intense Laser Atom Physics IV, H.G. Muller and M.V. Fedorov, ed(s), (Kluwer, 1996), NATO ASI Series 3/13, p 267-284.
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Density-functional theory of time-dependent phenomena
E.K.U. Gross, J.F. Dobson, M. Petersilka, Topics in Current Chemistry 181, 81-172 (1996).
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Orbital functionals in density functional theory: The optimized effective potential method
T. Grabo, E.K.U. Gross, M. Lüders, Psi-k Newsletter 16, 55 (1996).
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Scaling and virial theorems in current-density-functional theory
S. Erhard and E.K.U. Gross, Phys. Rev. A (Rapid Comm.) 53, 5 (1996).
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Excitation energies from time-dependent density-functional theory
M. Petersilka, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
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Spin-multiplet energies from time-dependent density-functional theory
M. Petersilka and E.K.U. Gross, Int. J. Quant. Chem. Symp. 30, 1393 (1996).
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1995

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Time-dependent optimized effective potential
C.A. Ullrich, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 74, 872 (1995).
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Relativistic theory of superconductivity
K. Capelle and E.K.U. Gross, Phys. Lett. A 198, 261 (1995).
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Frequency-dependent linear response of superconducting systems
M. Lüders and E.K.U. Gross, Int. J. Quant. Chem. 56, 521 (1995).
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Density-functional approach to atoms in strong laser pulses
C.A. Ullrich, U.J. Gossmann, E.K.U. Gross, Ber. Bunsenges. Phys. Chem. 99, 488 (1995).
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Density functional theory using an optimized exchange-correlation potential
T. Grabo and E.K.U. Gross, Chem. Phys. Lett. 240, 141 (1995).
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1994

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Density functional theory of the superconducting state
E.K.U. Gross, S. Kurth, K. Capelle, M. Lüders, in: Density Functional Theory, E.K.U. Gross and R.M. Dreizler, ed(s), (Plenum, New York, 1994), p 431 - 460.
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Density functional theory of time-dependent systems
E.K.U. Gross, C.A. Ullrich, U.J. Gossmann, in: Density Functional Theory, E.K.U. Gross and R.M. Dreizler, ed(s), (Plenum, New York, 1994), p 149 - 171.
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Time-dependent density functional theory for superconductors
O.J. Wacker, R. Kuemmel, E.K.U. Gross, Phys. Rev. Lett. 73, 2915 (1994).
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1993

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Density functional theory, the modern treatment of electron correlations
E.K.U. Gross and S. Kurth, in: Relativistic and Electron Correlation Effects in Molecules and Solids, G. L. Malli, ed(s), (Plenum, New York, 1993), p 367 - 409.
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1991

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Density-functional theory of the superconducting state
E.K.U. Gross and S. Kurth, Int. J. Quant. Chem. Symp. 25, 289 (1991).
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1990

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Time-dependent density functional theory
E.K.U. Gross and W. Kohn, Adv. Quant. Chem. 21, 255 (1990).
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Ensemble-density functional theory for excited states
L.N. Oliveira, E.K.U. Gross, W. Kohn, Int. J. Quant. Chem. Symp. 24, 707 (1990).
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1989

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Density functional theory for superconductors
W. Kohn, E.K.U. Gross, L.N. Oliveira, Int. J. Quant. Chem. Symp. 23, 611 (1989).
Orbital magnetism in the density functional theory of superconductors
W. Kohn, E.K.U. Gross, L.N. Oliveira, J. Phys. (Paris) 50, 2601 (1989).

1988

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Rayleigh-Ritz variational principle for ensembles of fractionally occupied states
E.K.U. Gross, L.N. Oliveira, W. Kohn, Phys. Rev. A 37, 2805 (1988).
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Density functional theory for ensembles of fractionally occupied states I. Basic formalism
E.K.U. Gross, L.N. Oliveira, W. Kohn, Phys. Rev. A 37, 2809 (1988).
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Density functional theory for ensembles of fractionally occupied states II. Application to the He atom
L.N. Oliveira, E.K.U. Gross, W. Kohn, Phys. Rev. A 37, 2821 (1988).
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Density functional theory for superconductors
L.N. Oliveira, E.K.U. Gross, W. Kohn, Phys. Rev. Lett. 60, 2430 (1988).
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Zeros of the frequency-dependent linear density response
E.K.U. Gross, D. Mearns, L.N. Oliveira, Phys. Rev. Lett. 61, 1518 (1988).
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1987

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Correlation effects on the third frequency moment sum rule of electron liquids
N. Iwamoto and E.K.U. Gross, Phys. Rev. B 35, 3003 (1987).
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1985

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Density functional approach to time-dependent and to relativistic systems
E.K.U. Gross and R.M. Dreizler, in: Density Functional Methods in Physics, R.M. Dreizler and J. da Providencia, ed(s), (Plenum Press, New York, 1985), p 81 - 140.
Local density functional theory of frequency-dependent linear response
E.K.U. Gross and W. Kohn, Phys. Rev. Lett. 55, 2850 (1985).
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1984

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Density functional theory for time-dependent systems
E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984).
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Relativistic density functional theory
E.K.U. Gross and R.M. Dreizler, in: Local Density Approximations in Quantum Chemistry and Solid State Physics, J.P. Dahl and J. Avery, ed(s), (Plenum Press, New York, 1984) p. 353-379.

1983

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Density functional approach to the relativistic many-body problem
R.M. Dreizler and E.K.U. Gross, in: Quantum Electrodynamics of Strong Fields, W. Greiner, ed(s), (Plenum Press, New York, 1983) p. 383-412.
Density functional approach to molecular structure and atomic scattering
E.K.U. Gross, A. Toepfer, B. Jacob, M. Horbatsch, H.J. Luedde, R.M. Dreizler, in: Molecular Ions, Geometric and Electronic Structures, J. Berkowitz and K.O. Groeneveld, ed(s), (Plenum Press, New York, 1983) p. 419-422.

1982

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Functionals of fractional form in variational scattering theory
E.K.U. Gross and E. Runge, Phys. Rev. A 26, 3004 (1982).
Accurate solution of the Thomas-Fermi-Dirac-Weizsaecker variational equations for the case of neutral atoms and positive ions
W. Stich, E.K.U. Gross, P. Malzacher, R.M. Dreizler, Z. Phys. A 302, 5 (1982).

1981

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Relativistic gradient expansion of the kinetic energy density
E.K.U. Gross and R.M. Dreizler, Phys. Lett. A 81, 447 (1981).
Solution of the extended Thomas-Fermi model for triatomic molecules
B. Jacob, R.M. Dreizler, E.K.U. Gross, J. Phys. B 14, 2753 (1981).
Gradient expansion of the Coulomb exchange energy
E.K.U. Gross and R.M. Dreizler, Z. Phys. A 302, 103 (1981).
Time-dependent description of atomic collisions
R.M. Dreizler, M. Horbatsch, H.J. Luedde, E.K.U. Gross, A. Henne, in: Semiclassical methods in Nuclear Physics, P. Quentin and P. Schuck, ed(s), (I.L.L. 18, Grenoble, 20 March 1981) p. 1-10.
Density-functional approach to many-body Coulomb systems
R.M. Dreizler, E.K.U. Gross, B. Jacob, A. Toepfer, W. Stich, in: Semiclassical Methods in Nuclear Physics, P. Quentin and P. Schuck, ed(s), (I.L.L. 18, Grenoble, 20 March 1981) p. 11-14.

1980

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Towards a description of relativistic screening effects in diatomic systems
R.M. Dreizler, E.K.U. Gross, M. Horbatsch, B. Jacob, H.J. Luedde, A. Toepfer, in: Proceedings of the XVIII International Winter Meeting on Nuclear Physics in Bormio, Ricerca Scientifica ed Educazione Permanente 13, p. 764-797 (1980).
Thomas-Fermi approach to diatomic quasimolecules: Correlation diagrams for neutral, heteronuclear systems
A. Toepfer, E.K.U. Gross, R.M. Dreizler, Z. Phys. A 298, 167 (1980).

1979

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Extended Thomas-Fermi approach to diatomic systems
R.M. Dreizler, E.K.U. Gross, A. Toepfer, Phys. Lett. A 71, 49 (1979).
Electromagnetic potential in Thomas-Fermi-Dirac atoms
E.K.U. Gross and J. Rafelski, Phys. Rev. A 20, 44 (1979).
Time-dependent description of atomic scattering problems
H.J. Luedde, M. Horbatsch, E.K.U. Gross, R.M. Dreizler, in: Proceedings of the XVII International Winter Meeting on Nuclear Physics in Bormio, I. Iori, ed(s), (Milano, 1979), p 120 - 136.
Extended Thomas-Fermi approach to screening effects in atoms and quasimolecular systems
E.K.U. Gross, A. Toepfer, B. Jacob, R.M. Dreizler, in: Proceedings of the XVII International Winter Meeting on Nuclear Physics in Bormio, I. Iori, ed(s), (Milano, 1979), p 68 - 94.
Thomas-Fermi approach to diatomic systems I. Solution of the Thomas-Fermi and Thomas-Fermi-Dirac-Weizsaecker equations
E.K.U. Gross and R.M. Dreizler, Phys. Rev. A 20, 1798 (1979).
Thomas-Fermi approach to diatomic systems II. Calculation of correlation diagrams and total molecular energies
A. Toepfer, E.K.U. Gross, R.M. Dreizler, Phys. Rev. A 20, 1808 (1979).

1978

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Solution of the Thomas-Fermi equation for triatomic systems
B. Jacob, E.K.U. Gross, R.M. Dreizler, J. Phys. B 11, 3795 (1978).
Multi-state impact parameter approximation for many-particle excitations in atomic collisions, total cross-sections for Na-Ne and N-Ne
E.K.U. Gross, M. Horbatsch, R.M. Dreizler, Z. Phys. A 285, 353 (1978).

1976

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Thomas-Fermi potentials for quasimolecular collision processes
E.K.U. Gross and R.M. Dreizler, Phys. Lett. A 57, 131 (1976).
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