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.
Original language | English |
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Pages (from-to) | 114-122 |
Number of pages | 9 |
Journal | Computational and Theoretical Chemistry |
Volume | 1003 |
DOIs | |
State | Published - 1 Jan 2013 |
Externally published | Yes |
Keywords
- Finite temperature
- Functional minimization
- Kohn-Sham system
- Orbital minimization
- Reduced density matrix functional theory