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Variance-minimization scheme for optimizing Jastrow factors

Drummond, Neil and Needs, R. J. (2005) Variance-minimization scheme for optimizing Jastrow factors. Physical Review B, 72 (8). ISSN 1550-235X

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    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.

    Item Type: Article
    Journal or Publication Title: Physical Review B
    Additional Information: © 2005 The American Physical Society
    Subjects: Q Science > QC Physics
    Departments: Faculty of Science and Technology > Physics
    ID Code: 55611
    Deposited By: ep_importer_pure
    Deposited On: 10 Jul 2012 09:38
    Refereed?: Yes
    Published?: Published
    Last Modified: 09 Apr 2014 23:45
    Identification Number:
    URI: http://eprints.lancs.ac.uk/id/eprint/55611

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