The well-tempered auxiliary-field Monte Carlo

Shlomit Jacobi, Roi Baer*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The auxiliary-field Monte Carlo (AFMC) method was developed for computing ground-state and excited-state energies and other properties of electrons in molecules. It was shown that for a given parameter the time-step error and the statistical errors could be controlled using the method. The method could effectively reduce the cusp at vertical geometry, which appears in Hartee-Fock and low-order determinantal expansions. It was suggested that it is important to balance the method by a suitable tuning of the various convergence parameters arriving at a well tempered AFMC.

Original languageAmerican English
Pages (from-to)43-50
Number of pages8
JournalJournal of Chemical Physics
Volume120
Issue number1
DOIs
StatePublished - 1 Jan 2004

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