Neese Frank
Max Planck Institut für Strahlenchemie, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany.
J Comput Chem. 2003 Nov 15;24(14):1740-7. doi: 10.1002/jcc.10318.
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.
描述了一种对库仑相互作用的单位分解（RI）近似分辨率的直接修改。在由高角动量函数主导的基组极限下，与标准RI算法相比，实际测试系统中观察到的加速比达到2倍，与形成库仑矩阵的标准算法相比，加速比高达300倍。对于更常用的较小基组，可获得约0-20%的适度节省。报告了一系列测试计算以说明该算法的效率。
