Correlated sampling in quantum Monte Carlo: A route to forces

  title={Correlated sampling in quantum Monte Carlo: A route to forces},
  author={Claudia Filippi and C. J. Umrigar},
  journal={Physical Review B},
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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THOSE who contributed to the recent Faraday Discussion on molecular spectra and molecular structure have now sent their written versions to the secretary for publication. Instead of the report we


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