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

Tim Baldsiefen*, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

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 languageAmerican English
Pages (from-to)114-122
Number of pages9
JournalComputational and Theoretical Chemistry
Volume1003
DOIs
StatePublished - 1 Jan 2013
Externally publishedYes

Keywords

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

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