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].
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页码：8765 / 8771
页数：7
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