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arXiv · 1208.4699

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

Tim Baldsiefen·E. K. U. Gross
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Abstract

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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Tim Baldsiefen, E. K. U. Gross. 2012-08-23. Minimization procedure in reduced density matrix functional theory by means of an effective noninteracting system. https://arxiv.org/abs/1208.4699

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