화학공학소재연구정보센터
Chemical Physics Letters, Vol.401, No.1-3, 35-39, 2005
Fast computation algorithm for finding stable molecular structures using network-connected computers
We propose a fast computation algorithm for finding stable molecular structures through the use of many network-connected computers. New trial structures are repeatedly generated with this algorithm by gathering and using the potential energy and gradient information calculated simultaneously for multiple-trial molecular structures on various Computers connected through a network. This method achieves efficient parallel computation in distributed and dispersed Computer environments and enables molecular structures to be rapidly optimized. (C) 2004 Elsevier B.V. All rights reserved.