1208.4699 (Tim Baldsiefen et al.)

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

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.

View original: http://arxiv.org/abs/1208.4699