Parallel methods for high-dimensional quantum dynamics

被引:11
|
作者
Wang, Xiao-Gang [1 ]
Carrington, Tucker, Jr. [1 ]
机构
[1] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada
关键词
Parallelization; Lanczos; Quantum dynamics; VIBRATIONAL-ENERGY-LEVELS; DISCRETE VARIABLE REPRESENTATION; DEPENDENT SCHRODINGER-EQUATION; VECTOR PARAMETRIZATION; LANCZOS CALCULATION; MOLECULAR-DYNAMICS; TUNNELING STATES; FLOPPY MOLECULES; MECHANICS; IMPLEMENTATION;
D O I
10.1016/j.cpc.2009.10.016
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
In this communication we propose new schemes for parallelizing the bend matrix-vector product required to compute spectra, cross-sections, etc. using iterative methods. The new schemes are compared to those already in the literature and results demonstrating the advantage of our best scheme are given for CH5+. We find that the best scheme parallelizes over a single quadrature index. This enables one to exploit the favorable scaling product basis matrix-vector products. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码:455 / 461
页数:7
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