Removal of the bottleneck in local correlation methods

Gregg Reynolds; Emily A. Carter

doi:10.1016/S0009-2614(96)01491-1

Removal of the bottleneck in local correlation methods

Gregg Reynolds, Emily A. Carter

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

13 Scopus citations

Abstract

We present preliminary results from a new hybrid pseudospectral local correlation method in which we combine the pseudospectral approximation to two-electron integral evaluation with local truncation of the virtual space to accelerate singles and double excitation configuration interaction (SDCI). The combination of the two leads even in small molecules to overall speed-ups of factors of 3-5 and reduces the main disk space requirement by factors of 9-20 while retaining at least 98% of the correlation energy of the exact SDCI calculations. These preliminary results bode well for the advantages of further development of pseudospectral local correlation methods.

Original language	English (US)
Pages (from-to)	660-666
Number of pages	7
Journal	Chemical Physics Letters
Volume	265
Issue number	6
DOIs	https://doi.org/10.1016/S0009-2614(96)01491-1
State	Published - Feb 14 1997
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(96)01491-1

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title = "Removal of the bottleneck in local correlation methods",

abstract = "We present preliminary results from a new hybrid pseudospectral local correlation method in which we combine the pseudospectral approximation to two-electron integral evaluation with local truncation of the virtual space to accelerate singles and double excitation configuration interaction (SDCI). The combination of the two leads even in small molecules to overall speed-ups of factors of 3-5 and reduces the main disk space requirement by factors of 9-20 while retaining at least 98% of the correlation energy of the exact SDCI calculations. These preliminary results bode well for the advantages of further development of pseudospectral local correlation methods.",

author = "Gregg Reynolds and Carter, {Emily A.}",

note = "Funding Information: This work was supported by the Office of Naval Research. EAC is also grateful to the Camille and Henry Dreyfus and Alfred P. Sloan Foundations for support via Teacher-Scholar and Research Fellow Awards, respectively. GGR expresses his gratitude to the National Science Foundation for a predoctorai fellowship. Finally we are indebted to Antonio J.R. da Silva and Todd J. Martinez for many helpful discussions. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.",

year = "1997",

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doi = "10.1016/S0009-2614(96)01491-1",

language = "English (US)",

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pages = "660--666",

journal = "Chemical Physics Letters",

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T1 - Removal of the bottleneck in local correlation methods

AU - Reynolds, Gregg

AU - Carter, Emily A.

N1 - Funding Information: This work was supported by the Office of Naval Research. EAC is also grateful to the Camille and Henry Dreyfus and Alfred P. Sloan Foundations for support via Teacher-Scholar and Research Fellow Awards, respectively. GGR expresses his gratitude to the National Science Foundation for a predoctorai fellowship. Finally we are indebted to Antonio J.R. da Silva and Todd J. Martinez for many helpful discussions. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 1997/2/14

Y1 - 1997/2/14

N2 - We present preliminary results from a new hybrid pseudospectral local correlation method in which we combine the pseudospectral approximation to two-electron integral evaluation with local truncation of the virtual space to accelerate singles and double excitation configuration interaction (SDCI). The combination of the two leads even in small molecules to overall speed-ups of factors of 3-5 and reduces the main disk space requirement by factors of 9-20 while retaining at least 98% of the correlation energy of the exact SDCI calculations. These preliminary results bode well for the advantages of further development of pseudospectral local correlation methods.

AB - We present preliminary results from a new hybrid pseudospectral local correlation method in which we combine the pseudospectral approximation to two-electron integral evaluation with local truncation of the virtual space to accelerate singles and double excitation configuration interaction (SDCI). The combination of the two leads even in small molecules to overall speed-ups of factors of 3-5 and reduces the main disk space requirement by factors of 9-20 while retaining at least 98% of the correlation energy of the exact SDCI calculations. These preliminary results bode well for the advantages of further development of pseudospectral local correlation methods.

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DO - 10.1016/S0009-2614(96)01491-1

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VL - 265

SP - 660

EP - 666

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

Removal of the bottleneck in local correlation methods

Abstract

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