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

被引：19

作者：

Baldsiefen, Tim ^{[1
,2
]}

Gross, E. K. U. ^{[2
]}

机构：

[1] Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany

[2] Max Planck Inst Mikrostrukturphys, D-06112 Halle, Germany

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1003卷

关键词：

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

D O I：

10.1016/j.comptc.2012.09.001

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：114 / 122

页数：9

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