A parallel second-order Moller-Plesset gradient

被引：0

作者：

Fletcher, GD ^{[1
]}

Rendell, AP ^{[1
]}

Sherwood, P ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,CENT LAB RES COUNCILS,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

MOLECULAR PHYSICS | 1997年 / 91卷 / 03期

关键词：

D O I：

10.1080/002689797171328

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：

A second order Moller-Plesset (MP2) energy gradient algorithm for distributed memory parallel computers is described. A direct approach is used in that integrals are recalculated as required, but the degree of recalculation is minimized by exploiting the large global memory typically available on parallel machines. Results, obtained using up to 256 processors of the Gray T3D show very good scalability, with over 99.5% parallelism.

引用

页码：431 / 438

页数：8

共 50 条

[1] An efficient atomic orbital based second-order Moller-Plesset gradient program
Saebo, S
Baker, J
Wolinski, K
Pulay, P
JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (24): : 11423 - 11431
[2] On the accuracy of second-order Moller-Plesset correlation energies
Flores, JR
CHEMICAL PHYSICS LETTERS, 1997, 270 (5-6) : 427 - 431
[3] The second-order Moller-Plesset limit for the barrier to linearity of water
Valeev, EF
Allen, WD
Schaefer, HF
Császár, AG
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (07): : 2875 - 2878
[4] Optimised Thouless expansion second-order MOller-Plesset theory
Simunek, Jan
Noga, Jozef
MOLECULAR PHYSICS, 2013, 111 (9-11) : 1119 - 1128
[5] Tensor factorizations of local second-order Moller-Plesset theory
Yang, Jun
Kurashige, Yuki
Manby, Frederick R.
Chan, Garnet K. L.
JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (04):
[6] Second-order Moller-Plesset calculations with dual basis sets
Wolinski, K
Pulay, P
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (21): : 9497 - 9503
[7] Calculation of second-order Moller-Plesset energies for large molecules.
Pulay, P
Baker, J
Wolinski, K
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : U467 - U467
[8] Dispersion-corrected Moller-Plesset second-order perturbation theory
Tkatchenko, Alexandre
DiStasio, Robert A., Jr.
Head-Gordon, Martin
Scheffler, Matthias
JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (09):
[9] An effective energy gradient expression for divide-and-conquer second-order Moller-Plesset perturbation theory
Kobayashi, Masato
Nakai, Hiromi
JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (04):
[10] Stability of Hydrogen Hydrates from Second-Order Moller-Plesset Perturbation Theory
Kosata, Jan
Merkl, Padryk
Teeratchanan, Pattanasak
Hermann, Andreas
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 9 (18): : 5624 - 5629

← 1 2 3 4 5 →