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.
- Finite temperature
- Functional minimization
- Kohn-Sham system
- Orbital minimization
- Reduced density matrix functional theory