Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization

Johannes M. Dieterich; Emily A. Carter

doi:10.1016/j.comptc.2014.10.030

Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization

Johannes M. Dieterich, Emily A. Carter

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

9 Scopus citations

Abstract

We present different integral-direct implementations in a local Cholesky-decomposed multi-reference configuration interaction framework. We discuss their performance, parallel efficiency and scaling properties for a range of alkyne test systems. As we are able to introduce accuracy-preserving integral truncations within a direct algorithm, we observe superior performance and, through the drastically reduced I/O operations, better parallel efficiency for the truncated integral-direct kernels compared to their conventional counterparts.

Original language	English (US)
Pages (from-to)	47-56
Number of pages	10
Journal	Computational and Theoretical Chemistry
Volume	1051
DOIs	https://doi.org/10.1016/j.comptc.2014.10.030
State	Published - Jan 1 2015

All Science Journal Classification (ASJC) codes

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Keywords

Configuration interaction
Integral direct
Local correlation

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10.1016/j.comptc.2014.10.030

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abstract = "We present different integral-direct implementations in a local Cholesky-decomposed multi-reference configuration interaction framework. We discuss their performance, parallel efficiency and scaling properties for a range of alkyne test systems. As we are able to introduce accuracy-preserving integral truncations within a direct algorithm, we observe superior performance and, through the drastically reduced I/O operations, better parallel efficiency for the truncated integral-direct kernels compared to their conventional counterparts.",

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AU - Carter, Emily A.

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N2 - We present different integral-direct implementations in a local Cholesky-decomposed multi-reference configuration interaction framework. We discuss their performance, parallel efficiency and scaling properties for a range of alkyne test systems. As we are able to introduce accuracy-preserving integral truncations within a direct algorithm, we observe superior performance and, through the drastically reduced I/O operations, better parallel efficiency for the truncated integral-direct kernels compared to their conventional counterparts.

AB - We present different integral-direct implementations in a local Cholesky-decomposed multi-reference configuration interaction framework. We discuss their performance, parallel efficiency and scaling properties for a range of alkyne test systems. As we are able to introduce accuracy-preserving integral truncations within a direct algorithm, we observe superior performance and, through the drastically reduced I/O operations, better parallel efficiency for the truncated integral-direct kernels compared to their conventional counterparts.

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KW - Integral direct

KW - Local correlation

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JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -

Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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