Basis quantum Monte Carlo theory

Abstract

A quantum Monte Carlo theory with built-in Fermion antisymmetry is developed. The correct exchange symmetry is guaranteed by realizing the abstract iteration equations of quantum Monte Carlo using an antisymmetric position basis. The resulting basis quantum Monte Carlo method is readily applicable to many-electron atoms and molecules. Calculations for the Be atom and the LiH molecule yield energies accurate to within a relative error of a few parts per thousand. © 1984 American Institute of Physics.