首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Local molecular dynamics with coulombic interactions
Authors:Rottler Jörg  Maggs A C
Institution:Laboratoire de Physico-Chimie Théorique, UMR CNRS-ESPCI 7083, 10 rue Vauquelin, F-75231 Paris Cedex 05, France.
Abstract:We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the electrodynamic equations to an external thermostat we show that the algorithm produces an effective Coulomb potential between particles. On annealing the electrodynamic degrees of freedom the field configuration converges to a solution of the Poisson equation much like the electronic degrees of freedom approach the ground state in ab initio molecular dynamics.
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