Achieving Chemical Accuracy by Quantum Monte Carlo

摘要

In order to better understand the processes resulting in the release of chemical energy, one needs a computational technique of high accuracy. One alternative approach to the current quantum chemistry techniques for molecular studies which holds great promise is the quantum Monte Carlo (QMC) method. With very simple importance functions, we have obtained from 75 to 100% of the correlation energy of two to ten electron molecules (H sub 2 , LiH, Li sub 2 ,H sub 2 O). Results are presented for the ground-state energy of Li sub 2 at a few different nuclear separations. (ERA citation 09:012968)