VQMC Study of Three Atoms under a New Jastrow Factor

Abstract

This paper is to report the ground state energy of few light weight atoms like He, Li, Be using variational monte carlo method. A trial wave function as the product of Slater determinants of spin-up and spin-down single particle orbitals with a Jastrow factor have been taken for optimization. A new Polynomial Padé Jastrow factor is taken with only one variational parameter. The wave function is optimized and the ground state energy is obtained. the performance of the new Jastrow factor is satisfactory. More than 95% of correlation energy is recovered using the new Jastrow factor for He and Li but for Be this is 57%.