Compression algorithm for multideterminant wave functions

Gihan L. Weerasinghe, Pablo López Ríos, and Richard J. Needs
Phys. Rev. E 89, 023304 – Published 19 February 2014

Abstract

A compression algorithm is introduced for multideterminant wave functions which can greatly reduce the number of determinants that need to be evaluated in quantum Monte Carlo calculations. We have devised an algorithm with three levels of compression, the least costly of which yields excellent results in polynomial time. We demonstrate the usefulness of the compression algorithm for evaluating multideterminant wave functions in quantum Monte Carlo calculations, whose computational cost is reduced by factors of between about 2 and over 25 for the examples studied. We have found evidence of sublinear scaling of quantum Monte Carlo calculations with the number of determinants when the compression algorithm is used.

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  • Received 14 November 2013

DOI:https://doi.org/10.1103/PhysRevE.89.023304

©2014 American Physical Society

Authors & Affiliations

Gihan L. Weerasinghe, Pablo López Ríos*, and Richard J. Needs

  • Theory of Condensed Matter Group, Cavendish Laboratory, J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom

  • *Corresponding author: pl275@cam.ac.uk

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Vol. 89, Iss. 2 — February 2014

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