Journal of Chemical Physics, Vol.113, No.9, 3496-3498, 2000
Estimating the overlap of an approximate with the exact wave function by quantum Monte Carlo methods
This work is an extension of Langfelder, Rothstein, and Vrbik's [J. Chem. Phys. 107, 8525 (1997), (LRV)] algorithm that samples the "exact" ground state distribution phi(0)(2). The distribution is the same as that obtained from exactly solving the Schrodinger equation, but with a small error due to the incorrect nodes imposed on the simulation by the guiding function [J. B. Anderson, J. Chem. Phys. 65, 4121 (1976)] psi. LRV applied their algorithm to estimate the expectation values of nondifferential properties for first-row atoms and ions. Our objective is to show that at the same time, with some relatively trivial modifications, the algorithm can estimate the overlap integral of psi with the exact wave function phi(0).