A parallel second-order Møller-Plesset gradient

Graham D. Fletcher; Alistair P. Rendell; Paul Sherwood

doi:10.1080/002689797171328

A parallel second-order Møller-Plesset gradient

Graham D. Fletcher, Alistair P. Rendell, Paul Sherwood

Research output: Contribution to journal › Article › peer-review

73 Citations (Scopus)

Abstract

A second order Møller-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 Cray T3D show very good scalability, with over 99·5% parallelism.

Original language	English
Pages (from-to)	431-438
Number of pages	8
Journal	Molecular Physics
Volume	91
Issue number	3
DOIs	https://doi.org/10.1080/002689797171328
Publication status	Published - 1997
Externally published	Yes

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title = "A parallel second-order M{\o}ller-Plesset gradient",

abstract = "A second order M{\o}ller-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 Cray T3D show very good scalability, with over 99·5% parallelism.",

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AU - Rendell, Alistair P.

AU - Sherwood, Paul

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AB - A second order Møller-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 Cray T3D show very good scalability, with over 99·5% parallelism.

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DO - 10.1080/002689797171328

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VL - 91

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EP - 438

JO - Molecular Physics

JF - Molecular Physics

IS - 3

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A parallel second-order Møller-Plesset gradient

Abstract

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