Title: Optimisation of quantum Monte Carlo wave function: steepest descent method
Author: M. Ebrahim Foulaadvand
Affiliation: Department of Physics, Zanjan University, P.O. Box 45196-313, Zanjan, Iran
Abstract:
We have employed the steepest descent method to optimise the
variational ground state quantum Monte Carlo wave function for He,
Li, Be, B and C atoms. We have used both the direct energy
minimisation and the variance minimisation approaches. Our
calculations show that in spite of receiving insufficient attention,
the steepest descent method can successfully minimise the wave
function. All the derivatives of the trial wave function respect to
spatial coordinates and variational parameters have been computed
analytically. Our ground state energies are in a very good agreement
with those obtained with diffusion quantum Monte Carlo method (DMC)
and the exact results.