Minimization procedure in reduced density matrix functional theory by means of an effective noninteracting system
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. âº There is a Kohn-Sham-type system in the framework of RDMFT. âº This system can be used in a self consistent minimization scheme. âº New convergence measures are introduced. âº Example calculations demonstrate the benefits of the new methods.