公开(公告)号：US20060271301A1

公开(公告)日：2006-11-30

申请号：US10572745

申请日：2004-09-21

申请人： Toshikazu Takada ,  Jun-ichi Yamamoto ,  Kazuto Nakata

发明人： Toshikazu Takada ,  Jun-ichi Yamamoto ,  Kazuto Nakata

IPC分类号： G06G7/58 ,  G06F19/00

CPC分类号： G06F17/13

摘要： A method for executing calculation of the Hartree-Fock method in a molecular orbital method by a distributed memory parallel computing system includes the steps of: using a computer cluster made up of a plurality of computers; dividing a density matrix into multiple density submatrixes and distributing them to the individual computers and storing therein; and executing calculation processes such as twoelectron integration or the like relating to density submatrixes in each computer while sequentially transferring the multiple density submatrixes between the multiple computers.

摘要翻译： 一种通过分布式存储器并行计算系统以分子轨道方式执行Hartree-Fock方法的计算的方法包括以下步骤：使用由多台计算机构成的计算机群; 将密度矩阵划分为多密度子矩阵并将其分配到各个计算机并存储在其中; 并且在多个计算机之间顺序地传送多个密度子矩阵的同时，在各计算机中执行与密度子矩阵相关的两电子积分等计算处理。

公开(公告)号：US07885796B2

公开(公告)日：2011-02-08

申请号：US10572745

申请日：2004-09-21

申请人： Toshikazu Takada ,  Jun-ichi Yamamoto ,  Kazuto Nakata

发明人： Toshikazu Takada ,  Jun-ichi Yamamoto ,  Kazuto Nakata

IPC分类号： G06G7/48 ,  G06G7/58 ,  G01N33/48 ,  G01N31/00

CPC分类号： G06F17/13

摘要： A method for executing calculation of the Hartree-Fock method in a molecular orbital method by a distributed memory parallel computing system includes the steps of: using a computer cluster made up of a plurality of computers; dividing a density matrix into multiple density submatrixes and distributing them to the individual computers and storing therein; and executing calculation processes such as two-electron integration or the like relating to density submatrixes in each computer while sequentially transferring the multiple density submatrixes between the multiple computers.

摘要翻译： 一种通过分布式存储器并行计算系统以分子轨道方式执行Hartree-Fock方法的计算的方法包括以下步骤：使用由多台计算机构成的计算机群; 将密度矩阵划分为多密度子矩阵并将其分配到各个计算机并存储在其中; 并且在多个计算机之间顺序传送多个密度子矩阵的同时，在每台计算机中执行与密度子矩阵相关的两电子积分等计算处理。