Published in

American Institute of Physics, The Journal of Chemical Physics, 24(141), p. 244101, 2014

DOI: 10.1063/1.4903983

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Speeding up local correlation methods

Journal article published in 2014 by Daniel Kats ORCID
This paper is available in a repository.
This paper is available in a repository.

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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.