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


An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
Authors:Neese Frank
Institution:Max Planck Institut für Strahlenchemie, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany. neese@mpi-muelheim.mpg.de
Abstract:A straightforward modification of the resolution of the identity (RI) approximation to the Coulomb interaction is described. In the limit of basis sets that are dominated by high angular momentum functions the observed speedups in realistic test systems reach a factor of 2 compared to the standard RI algorithm, and a factor of up to 300 compared to the standard algorithm to form the Coulomb matrix. More moderate savings on the order of 0-20% are obtained for the more commonly used smaller basis sets. A series of test calculations is reported to illustrate the efficiency of the algorithm.
Keywords:density functional theory  ab initio electronic structure theory  Coulomb interaction  RI approximation  Gaussian basis functions
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