Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo

James J Shepherd; Lauretta R Schwarz; Robert E Thomas; George. H Booth; Daan Frenkel; Ali Alavi

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Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo

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Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo

James J Shepherd, Lauretta R Schwarz, Robert E Thomas, George. H Booth, Daan Frenkel and Ali Alavi

ArXiv.org

09/18/2012

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https://arxiv.org/abs/1209.4023View

Preprint (Author's original)This preprint has not been evaluated by subject experts through peer review. Preprints may undergo extensive changes and/or become peer-reviewed journal articles. Open Access

Abstract

There has been recent literature discussion on the origin and severity of the `sign problem' in full configuration interaction quantum Monte Carlo (FCIQMC) and its `initiator' adaptation (i-FCIQMC), methods of interest and potential because they allow for exact (FCI) ground-state solutions to be obtained often at a much reduced computational cost. In this study we aim to use a simple order parameter, describing the `sign structure' of the stochastic wavefunction representation, to empirically characterise the fundamentally different collective behaviour of the walker population in both methods.

Details

Title: Subtitle: Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo
Creators: James J Shepherd
Lauretta R Schwarz
Robert E Thomas
George. H Booth
Daan Frenkel
Ali Alavi
Resource Type: Preprint
Publication Details: ArXiv.org
ISSN: 2331-8422
Number of pages: 5 pages
Language: English
Date posted: 09/18/2012
Academic Unit: Chemistry
Record Identifier: 9984001175002771

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