Optimized wave functions for quantum Monte Carlo studies of atoms and solids

Abstract

Wave functions for the homogeneous electron gas, a germanium pseudosolid, and a germanium pseudoatom are optimized using the method of variance minimization. Forms for the Jastrow factor which are convenient to optimize and may be evaluated rapidly are devised and tested and we stress the advantages of using expressions which are linear in the variable parameters. For each system studied we have performed variational and diffusion quantum Monte Carlo calculations to test the accuracy of the optimized wave functions. The results of our study are very promising for future applications of quantum Monte Carlo methods to real materials. © 1996 The American Physical Society.