Journal
PHYSICAL REVIEW B
Volume 61, Issue 24, Pages R16291-R16294Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.R16291
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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. This method employs a coordinate transformation, earlier used in variational Monte Carlo, to greatly reduce the statistical error. Results are presented for first-row diatomic molecules.
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