Speed-up of Ab Initio Hybrid Monte Carlo and Ab Initio Path Integral Hybrid Monte Carlo Simulations by Using an Auxiliary Potential Energy Surface

被引：6

作者：

Nakayama, Akira ^{[1
]}

Taketsugu, Tetsuya ^{[1
]}

Shiga, Motoyuki ^{[2
]}

机构：

[1] Hokkaido Univ, Grad Sch Sci, Div Chem, Sapporo, Hokkaido 0600810, Japan

[2] Japan Atom Energy Agcy, Ctr Computat Sci & E Syst, Taito Ku, Tokyo 1100015, Japan

来源：

CHEMISTRY LETTERS | 2009年 / 38卷 / 10期

关键词：

MOLECULAR-DYNAMICS; ALGORITHMS;

D O I：

10.1246/cl.2009.976

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Efficiency of the ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo methods is enhanced by employing an auxiliary potential energy surface that is used to update the system configuration via molecular dynamics scheme. As a simple illustration of this method, a dual-level approach is introduced where potential energy gradients are evaluated by computationally less expensive ab initio electronic structure methods.

引用

页码：976 / 977

页数：2

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