Variational principle for excited states: Exact formulation and other extensions

被引：20

作者：

Choi, Jong H. ^{[1
]}

Lebeda, Charles F. ^{[1
]}

Messmer, Richard P. ^{[2
]}

机构：

[1] Univ Alberta, Dept Chem, Div Theoret Chem, Edmonton, AB, Canada

[2] GE, Ctr Res & Dev, Schenectady, NY 12301 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 08期

关键词：

D O I：

10.1016/0009-2614(70)85120-X

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：

A recently proposed method for the determination of wave functions is derived here in a more general way. This achieves the following: (1) the approximations in the lower bound of a(chi)(2)(the mean square deviation of the trial function from the exact wave function) is removed, making it exact: (2) an upper bound can be given: (3) the requirement of knowing the exact eigenvalue is removed. Numerical examples for the harmonic and anharmonic oscillators are presented.

引用

页码：503 / 506

页数：4