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Correlated sampling in quantum Monte Carlo: a route to forces | Claudia Filippi
; C. J. Umrigar
; | Date: |
20 Nov 1999 | Subject: | Condensed Matter; Chemical Physics | cond-mat physics.chem-ph | Affiliation: | UCC, Ireland), C. J. Umrigar (Cornell University | Abstract: | In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate numerical forces and potential energy surfaces in diffusion Monte Carlo. It employs a novel coordinate transformation, earlier used in variational Monte Carlo, to greatly reduce the statistical error. Results are presented for first-row diatomic molecules. | Source: | arXiv, cond-mat/9911326 | Services: | Forum | Review | PDF | Favorites |
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