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

作者：Baldsiefen Tim^*; Gross E K U

来源：Computational and Theoretical Chemistry, 2013, 1003: 114-122.

DOI：10.1016/j.comptc.2012.09.001

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

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.

• 出版日期2013-1-1