Large scale MP2 calculations with fragment molecular orbital scheme

被引：181

作者：

Mochizuki, Y

Koikegami, S

Nakano, T

Amari, S

Kitaura, K

机构：

[1] Univ Tokyo, Ctr Collaborat Res, Inst Ind Sci, Meguro Ku, Tokyo 1538904, Japan

[2] Natl Inst Hlth Sci, Div Safety Informat Drug Food & Chem, Setagaya Ku, Tokyo 1588501, Japan

[3] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 396卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.08.082

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have recently developed a parallelized integral-direct algorithm for the second-order Moller-Plesset perturbation theory (MP2) and implemented it into the ABINIT-MP program of the fragment molecular orbital (FMO) scheme. A flexible parallelization is possible by combining the fragment indices (upper level) and the two-electron integral indices (lower level) on distributed computational resources, leading to an enhancement of in-core processings. In this Letter, we carry out a series of benchmark FMO-MP2 calculations of realistic proteins consisting of the tens of thousands of basis functions. The performance is shown to be high, indicating that the ABINIT-MP program is easily applicable to the realistic systems. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：473 / 479

页数：7

共 31 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].