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

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2010年 / 181卷 / 03期

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

页码：455 / 461

页数：7

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