Correlated sampling in quantum Monte Carlo: A route to forces
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. This method employs a coordinate transformation, earlier used in variational Monte Carlo, to greatly reduce the statistical error. Results are presented for firstrow diatomic molecules.
 Publication:

Physical Review B
 Pub Date:
 June 2000
 DOI:
 10.1103/PhysRevB.61.R16291
 arXiv:
 arXiv:condmat/9911326
 Bibcode:
 2000PhRvB..6116291F
 Keywords:

 71.15.m;
 02.70.Lq;
 31.10.+z;
 31.25.Nj;
 Methods of electronic structure calculations;
 Theory of electronic structure electronic transitions and chemical binding;
 Electron correlation calculations for diatomic molecules;
 Condensed Matter;
 Physics  Chemical Physics
 EPrint:
 5 pages, 2 postscript figures