Properties of the Goedecker-Umrigar functional for the many-electron problem and its generalization

被引：52

作者：

Holas, A ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland

来源：

PHYSICAL REVIEW A | 1999年 / 59卷 / 05期

关键词：

D O I：

10.1103/PhysRevA.59.3454

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The calculational scheme for an approximate ground-state energy of a many-electron system, recently proposed by Goedecker and Umrigar (GU) [Phys. Rev. Lett. 81, 866 (1998)], is analyzed in terms of the reduced-density-matrix approach. Its underlying object, the GU density-matrix functional, is generalized, possibly lending to improved energies. Properties of the solutions of the ground-state problem obtained from the original and the generalized GU functionals are established. [S1050-2947(99)08605-9].

引用

页码：3454 / 3461

页数：8

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