1999/11/20 by Claudia Filippi, C. J. Umrigar · 1 citation
Physics and Astronomy · #cond-mat #physics.chem-ph
paper · pdf · doi:10.1103/physrevb.61.r16291
5 pages, 2 postscript figures
arxiv created 1999/11/20 · arxiv updated 2009/11/30
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.