Two-surface Monte Carlo with basin hopping: Quantum mechanical trajectory and multiple stationary points of water cluster

被引：10

作者：

Bandyopadhyay, Pradipta ^{[1
]}

机构：

[1] Jawaharlal Nehru Univ, Sch Informat Technol, Ctr Computat Biol & Bioinformat, New Delhi 110067, India

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 13期

关键词：

D O I：

10.1063/1.2899020

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：

The efficiency of the two-surface monte carlo (TSMC) method depends on the closeness of the actual potential and the biasing potential used to propagate the system of interest. In this work, it is shown that by combining the basin hopping method with TSMC, the efficiency of the method can be increased by several folds. TSMC with basin hopping is used to generate quantum mechanical trajectory and large number of stationary points of water clusters. (C) 2008 American Institute of Physics.

引用

页数：3

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