A comparative study of iterative solutions to linear systems arising in quantum mechanics

被引：10
作者：
Jing, Yan-Fei [1 ]
Huang, Ting-Zhu [1 ]
Duan, Yong [1 ]
Carpentieri, Bruno [2 ]
机构：
[1] Univ Elect Sci & Technol China, Sch Math Sci, Inst Computat Sci, Chengdu 611731, Sichuan, Peoples R China
[2] Univ Groningen, Inst Math & Comp Sci, NL-9700 AK Groningen, Netherlands
来源：
JOURNAL OF COMPUTATIONAL PHYSICS | 2010年 / 229卷 / 22期
关键词：
Quantum mechanics; Computational chemistry model problem; Complex nonsymmetric matrices; Lanczos biconjugate A-orthonormalization methods; Krylov subspace methods; AHEAD LANCZOS-ALGORITHM; IMPLEMENTATION; MATRICES;
D O I：
10.1016/j.jcp.2010.07.034
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
This study is mainly focused on iterative solutions with simple diagonal preconditioning to two complex-valued nonsymmetric systems of linear equations arising from a computational chemistry model problem proposed by Sherry Li of NERSC. Numerical experiments show the feasibility of iterative methods to some extent when applied to the problems and reveal the competitiveness of our recently proposed Lanczos biconjugate A-orthonormalization methods to other classic and popular iterative methods. By the way, experiment results also indicate that application specific preconditioners may be mandatory and required for accelerating convergence. (C) 2010 Elsevier Inc. All rights reserved.
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页码：8511 / 8520
页数：10
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