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

TL;DR

This paper introduces a self-consistent minimization method in reduced density matrix functional theory using an effective noninteracting system at finite temperature, improving the optimization of occupation numbers.

Contribution

It proposes a novel minimization procedure employing a temperature tensor and an effective noninteracting system to enhance reduced density matrix functional theory.

Findings

Improved minimization with the temperature tensor.

Effective noninteracting system reproduces groundstate properties.

Enhanced convergence in density matrix optimization.

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.