Varianceminimization scheme for optimizing Jastrow factors
Abstract
We describe a scheme for optimizing manyelectron trial wave functions by minimizing the unreweighted variance of the energy using stochastic integration and correlatedsampling techniques. The scheme is restricted to parameters that are linear in the exponent of a Jastrow correlation factor, which are the most important parameters in the wave functions we use. The scheme is highly efficient and allows us to investigate the parameter space more closely than has been possible before. We search for multiple minima of the variance in the parameter space and compare the wave functions obtained using reweighted and unreweighted variance minimization.
 Publication:

Physical Review B
 Pub Date:
 August 2005
 DOI:
 10.1103/PhysRevB.72.085124
 arXiv:
 arXiv:physics/0505072
 Bibcode:
 2005PhRvB..72h5124D
 Keywords:

 71.15.Dx;
 02.70.Ss;
 31.25.v;
 Computational methodology;
 Quantum Monte Carlo methods;
 Electron correlation calculations for atoms and molecules;
 Physics  Computational Physics
 EPrint:
 19 pages