Phys. Rev. B 77, 085111 (2008) [8 pages]Nodal Pulay terms for accurate diffusion quantum Monte Carlo forcesReceived 2 August 2007; published 13 February 2008 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 URL:
http://link.aps.org/doi/10.1103/PhysRevB.77.085111
DOI:
10.1103/PhysRevB.77.085111
PACS:
02.70.Ss, 31.15.V−, 71.10.−w, 71.15.−m
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