DOI: 10.1002/jcc.540090208. Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy

Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy

10.1002/jcc.540090208

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractWe report herein, the implementation of a second‐order Moller–Plesset perturbation theory (MP2) program on the IBM LCAP parallel supercomputers. The LCAP systems comprise IBM 308X hosts and 10 FPS‐X64 attached processing units (APs). The APs are interconnected by a 512 Mbyte shared memory which allows rapid interprocessor communication. All the computationally demanding steps of the MP2 procedure execute efficiently in parallel. Parallel computation of two‐electron integrals is accomplished by distributing the loop over shell blocks among the APs. Parallel Fock matrix formation is achieved by having each AP evaluate the contribution of its own integral sublist to the total Fock matrix. The contributions are added together on the host, and the sum diagonalized either on the host or on a single AP. The parallel implementations of the integral transformation and the MP2 calculation are less straightforward. In each case, the use of the shared memory is essential for an efficient implementation. Details of the implementations and performance data are given.

Bibliography

Watts, J. D., & Dupuis, M. (1988). Parallel computation of the MollerâPlesset secondâorder contribution to the electronic correlation energy. Journal of Computational Chemistry, 9(2), 158â170. Portico.

Authors 2

John D. Watts (first)
Michel Dupuis (additional)

References 49 Referenced 50

{'key': 'e_1_2_1_2_2', 'volume-title': 'The Electronic Structure of Atoms and Molecules: A Survey of Rigorous Quantum Mechanical Results', 'author': 'Schaefer H. F.', 'year': '1972'} / The Electronic Structure of Atoms and Molecules: A Survey of Rigorous Quantum Mechanical Results by Schaefer H. F. (1972)
10.1080/00268978300100661
10.1007/978-94-009-6451-8_11
10.1007/978-3-642-51060-1_5
10.1002/jcc.540070413
G.CorongiuandJ. H.Detrich IBM Technical Report KGN‐1 March 31 1984.
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E.Clementi G.Corongiu J. H.Detrich H.Khanmohammadbaigi S.Chin L.Domingo A.Laaksonen andH. L.Nguyen IBM Technical Report KGN‐2 May 20 1984.
{'key': 'e_1_2_1_10_2', 'volume-title': 'Structure and Motion: Membranes, Nucleic Acids, and Proteins', 'author': 'Clementi E.', 'year': '1984'} / Structure and Motion: Membranes, Nucleic Acids, and Proteins by Clementi E. (1984)
10.1021/j100267a007
{'key': 'e_1_2_1_12_2', 'series-title': '‘Chaire Francqui’Lecture Series', 'author': 'Clementi E.', 'year': '1986'} / ‘Chaire Francqui’Lecture Series by Clementi E. (1986)
E.Clementi S.Chin D.Logan andJ. H.Detrich IBM Technical Report KGN‐51 May 8 1986.
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M.Dupuis D.Spangler andJ. J.Wendoloski NRCC Software Catalog Volume 1 Program Number QG01 (1980).
10.1007/BF00526411
see alsoJ. D.Watts M.Dupuis andH. O.Villar IBM Technical Report KGN‐78 August 29 1986.
H. O.Villar M.Dupuis J. D.Watts G. J. B.Hurst andE.Clementi J. Chem. Phys. in press.
See also IBM Technical Report KGN‐87 January 28 1987.
{'key': 'e_1_2_1_19_2', 'series-title': 'ACS Symposium Series', 'volume-title': 'Supercomputer Research in Chemistry and Chemical Engineering', 'author': 'Sin F.', 'year': '1987'} / Supercomputer Research in Chemistry and Chemical Engineering / ACS Symposium Series by Sin F. (1987)
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{'key': 'e_1_2_1_20_3', 'volume-title': 'Studies in Physical and Theoretical Chemistry', 'author': 'Buenker R. J.', 'year': '1982'} / Studies in Physical and Theoretical Chemistry by Buenker R. J. (1982)
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{'key': 'e_1_2_1_22_2', 'volume-title': 'Modern Quantum Chemistry: An Introduction to Advanced Electronic Structure Theory', 'author': 'Szabo A.', 'year': '1983'} / Modern Quantum Chemistry: An Introduction to Advanced Electronic Structure Theory by Szabo A. (1983)
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10.1002/qua.560100802
FPS‐164 APMATH64 Manuals Volumes 1–4 (Publication Number 860–7482–000J) Floating Point Systems Inc. (June 1985).
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10.1063/1.452116

Dates

Type	When
Created	20 years, 7 months ago (Jan. 1, 2005, 7:28 p.m.)
Deposited	1 year, 10 months ago (Oct. 21, 2023, 2:06 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:24 a.m.)
Issued	37 years, 5 months ago (March 1, 1988)
Published	37 years, 5 months ago (March 1, 1988)
Published Online	20 years, 11 months ago (Sept. 7, 2004)
Published Print	37 years, 5 months ago (March 1, 1988)

Funders 0

None

BibTeX

@article{Watts_1988, title={Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy}, volume={9}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.540090208}, DOI={10.1002/jcc.540090208}, number={2}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Watts, John D. and Dupuis, Michel}, year={1988}, month=mar, pages={158–170} }

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