Friday, August 24, 2012

1208.4699 (Tim Baldsiefen et al.)

Minimization procedure in reduced density matrix functional theory by
means of an effective noninteracting system

Tim Baldsiefen, E. K. U. Gross
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.
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