Reduced-density-matrix-functional theory at finite temperature: Theoretical foundations

被引：28

作者：

Baldsiefen, Tim ^{[1
,2
]}

Cangi, Attila ^{[1
]}

Gross, E. K. U. ^{[1
]}

机构：

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

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

来源：

PHYSICAL REVIEW A | 2015年 / 92卷 / 05期

关键词：

NATURAL SPIN-ORBITALS; ELECTRON-DENSITY; EQUATION; SYSTEMS; ATOMS; SHAPE;

D O I：

10.1103/PhysRevA.92.052514

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We present an ab initio approach for grand-canonical ensembles in thermal equilibrium (eq) with local or nonlocal external potentials based on the one-reduced density matrix (1RDM). We show that equilibrium properties of a grand-canonical ensemble are determined uniquely by the eq-1RDM and establish a variational principle for the grand potential with respect to its 1RDM. We further prove the existence of a Kohn-Sham system capable of reproducing the 1RDM of an interacting system at finite temperature. Utilizing this Kohn-Sham system as an unperturbed system, we deduce a many-body approach to iteratively construct approximations to the correlation contribution of the grand potential.

引用

页数：10

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