Authors Referees APS Members |
December 2007, to be published in Physical Review B15
Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces
Exact expressions are derived for forces within the mixed and pure fixed-node diffusion quantum Monte Carlo (DMC) methods. These expressions include the ``nodal terms'' which arise from the discontinuity in the gradient of the DMC wave function at the nodal surface. We devise a practical scheme for estimating the nodal terms, and demonstrate that their inclusion leads to very accurate forces. © 2008 The American Physical Society.
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