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Title: Speeding up local correlation methods

Abstract

We present two techniques that can substantially speed up the local correlation methods. The first one allows one to avoid the expensive transformation of the electron-repulsion integrals from atomic orbitals to virtual space. The second one introduces an algorithm for the residual equations in the local perturbative treatment that, in contrast to the standard scheme, does not require holding the amplitudes or residuals in memory. It is shown that even an interpreter-based implementation of the proposed algorithm in the context of local MP2 method is faster and requires less memory than the highly optimized variants of conventional algorithms.

Authors:
 [1]
  1. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart (Germany)
Publication Date:
OSTI Identifier:
22415400
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; AMPLITUDES; CORRELATIONS; ELECTRONS; INTEGRALS; SPACE; TRANSFORMATIONS; VELOCITY

Citation Formats

Kats, Daniel. Speeding up local correlation methods. United States: N. p., 2014. Web. doi:10.1063/1.4903983.
Kats, Daniel. Speeding up local correlation methods. United States. doi:10.1063/1.4903983.
Kats, Daniel. Sun . "Speeding up local correlation methods". United States. doi:10.1063/1.4903983.
@article{osti_22415400,
title = {Speeding up local correlation methods},
author = {Kats, Daniel},
abstractNote = {We present two techniques that can substantially speed up the local correlation methods. The first one allows one to avoid the expensive transformation of the electron-repulsion integrals from atomic orbitals to virtual space. The second one introduces an algorithm for the residual equations in the local perturbative treatment that, in contrast to the standard scheme, does not require holding the amplitudes or residuals in memory. It is shown that even an interpreter-based implementation of the proposed algorithm in the context of local MP2 method is faster and requires less memory than the highly optimized variants of conventional algorithms.},
doi = {10.1063/1.4903983},
journal = {Journal of Chemical Physics},
number = 24,
volume = 141,
place = {United States},
year = {Sun Dec 28 00:00:00 EST 2014},
month = {Sun Dec 28 00:00:00 EST 2014}
}