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Inhomogeneous backflow transformations in quantum Monte Carlo calculations

Lopez Rios, P. and Ma, A. and Drummond, Neil and Towler, M. D. and Needs, R. J. (2006) Inhomogeneous backflow transformations in quantum Monte Carlo calculations. Physical Review E - Statistical, Nonlinear and Soft Matter Physics, 74 (6).

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    Abstract

    An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum Monte Carlo (VMC and DMC) energies for various systems and study the computational cost of using backflow wave functions. We find that inhomogeneous backflow transformations can provide a substantial increase in the amount of correlation energy retrieved within VMC and DMC calculations. The backflow transformations significantly improve the wave functions and their nodal surfaces.

    Item Type: Article
    Journal or Publication Title: Physical Review E - Statistical, Nonlinear and Soft Matter Physics
    Additional Information: © 2006 The American Physical Society
    Subjects: Q Science > QC Physics
    Departments: Faculty of Science and Technology > Physics
    ID Code: 55606
    Deposited By: ep_importer_pure
    Deposited On: 10 Jul 2012 09:28
    Refereed?: Yes
    Published?: Published
    Last Modified: 09 Apr 2014 23:45
    Identification Number:
    URI: http://eprints.lancs.ac.uk/id/eprint/55606

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