首页 | 本学科首页   官方微博 | 高级检索  
     


Ab initio mass tensor molecular dynamics
Authors:Tsuchida Eiji
Affiliation:National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan. eiji.tsuchida@aist.go.jp
Abstract:Mass tensor molecular dynamics method was first introduced by Bennett [J. Comput. Phys. 19, 267 (1975)] for efficient sampling of phase space through the use of generalized atomic masses. Here, we show how to apply this method to ab initio molecular dynamics simulations with minimal computational overhead. Test calculations on liquid water show a threefold reduction in computational effort without making the fixed geometry approximation. We also present a simple recipe for estimating the optimal atomic masses using only the first derivatives of the potential energy.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号