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Variance-minimization scheme for optimizing Jastrow factors

Research output: Contribution to journalJournal article

Published

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Journal publication date18/08/2005
JournalPhysical Review B
Journal number8
Volume72
Number of pages13
Original languageEnglish

Abstract

We describe a scheme for optimizing many-electron trial wave functions by minimizing the unreweighted variance of the energy using stochastic integration and correlated-sampling techniques. The scheme is restricted to parameters that are linear in the exponent of a Jastrow correlation factor, which are the most important parameters in the wave functions we use. The scheme is highly efficient and allows us to investigate the parameter space more closely than has been possible before. We search for multiple minima of the variance in the parameter space and compare the wave functions obtained using reweighted and unreweighted variance minimization.

Bibliographic note

© 2005 The American Physical Society