A PARALLEL 2ND-ORDER MOLLER-PLESSET GRADIENT

Authors
FLETCHER GD RENDELL AP SHERWOOD P
Citation
Gd. Fletcher et al., A PARALLEL 2ND-ORDER MOLLER-PLESSET GRADIENT, Molecular physics, 91(3), 1997, pp. 431-438
Citations number
17
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
91
Issue
3
Year of publication
1997
Pages
431 - 438
Database
ISI
SICI code
0026-8976(1997)91:3<431:AP2MG>2.0.ZU;2-W
Abstract
A second order Moller-Plesset (MP2) energy gradient algorithm for dist ributed memory parallel computers is described. A direct approach is u sed in that integrals are recalculated as required, but the degree of recalculation is minimized by exploiting the large global memory typic ally available on parallel machines. Results, obtained using up to 256 processors of the Gray T3D show very good scalability, with over 99.5 % parallelism.