A new iterative method for calculating energy levels and wave functions

被引：85

作者：

Huang, SW ^{[1
]}

Carrington, T ^{[1
]}

机构：

[1] Univ Montreal, Dept Chim, Montreal, PQ H3C 3J7, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 20期

关键词：

D O I：

10.1063/1.481492

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：

We present an efficient iterative method for calculating energy levels and wave functions. The method requires storing only a small number of vectors but allows one to calculate energy levels and wave functions with far fewer matrix-vector products than the filter diagonalization method of Mandelshtam and Taylor. A zeroth-order Hamiltonian is used to precondition a spectral transform Lanczos method. (C) 2000 American Institute of Physics. [S0021-9606(00)00520-1].

引用

页码：8765 / 8771

页数：7

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