Calculation of matrix elements in filter diagonalization: a generalized method based on Fourier transform

被引：29
作者：
Chen, RQ
Guo, H
机构：
[1] Department of Chemistry, University of Toledo, Toledo
来源：
CHEMICAL PHYSICS LETTERS | 1997年 / 279卷 / 3-4期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/S0009-2614(97)00908-1
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：
An efficient scheme is proposed for calculating the elements of the overlap and Hamiltonian matrices in filter diagonalization. This method is based on the cosine Fourier transform between the angle and order domains of the Chebyshev operator. The fast Fourier transform (FFT) implementation of this method renders a favorable scaling law in calculating the matrix elements. Our method represents a generalization of existing schemes and is applicable to matrices of any functions of the Hamiltonian operator. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：252 / 258
页数：7
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