Theory Department
Max Planck Institute of Microstructure Physics
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Requist, R., Gross, E. K. U.

Exact factorization-based density functional theory of electrons and nuclei
Physical Review Letters 117, (19),pp 193001/1-6 (2016)
The ground state energy of a system of electrons (r = r1, r2, ...) and nuclei (R = R1, R2), ... is proven to be a variational functional of the electronic density n(r,R) and paramagnetic current density jp(r,R) conditional on R, the nuclear wave function χ(R), an induced vector potential Aμ(R) and a quantum geometric tensor Tμι. n, jp, Aμ and Tμι are defined in terms of the conditional electronic wave function ΦR(r). The ground state (n, jp, χ, Amu, Tμι ) can be calculated by solving self-consistently (i) conditional Kohn-Sham equations containing effective scalar and vector potentials vs(r) and Axc(r) that depend parametrically on R, (ii) the Schrödinger equation for χ(R), and (iii) Euler-Lagrange equations that determine Tμι. The theory is applied to the E ⊗ e Jahn-Teller model.

TH-2016-42