Theory Department
Max Planck Institute of Microstructure Physics
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Baldsiefen, T., Gross, E. K. U.

Minimization procedure in reduced density matrix functional theory by means of an effective noninteracting system
Computational and Theoretical Chemistry 1003, pp 114-122 (2013)
In this work, we propose a self-consistent minimization procedure for functionals in reduced density matrix functional theory. We introduce an effective noninteracting system at finite temperature which is capable of reproducing the groundstate one-reduced density matrix of an interacting system at zero temperature. By introducing the concept of a temperature tensor the minimization with respect to the occupation numbers is shown to be greatly improved.

TH-2013-01