Open shells in reduced-density-matrix-functional theory

被引：38

作者：

Lathiotakis, NN ^{[1
]}

Helbig, N ^{[1
]}

Gross, EKU ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW A | 2005年 / 72卷 / 03期

关键词：

D O I：

10.1103/PhysRevA.72.030501

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and spin-independent natural orbitals. We demonstrate that the additional constraint of total-spin conservation is indispensable for the proper treatment of open-shell systems. The formalism is applied to the first-row open-shell atoms. The obtained ground-state energies are in very good agreement with the exact values as well as other state of the art quantum chemistry calculations.

引用

页数：4

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