Abstract
We report formulas to estimate the relativistic corrections for atoms or molecules (treated as the first order perturbation) by diffusion quantum Monte Carlo (DQMC) simulations. Our formulas involve primarily quantities which are routinely computed in nonrelativistic simulations. Hence our approach entails only minor additional modifications of existing (all electron) DQMC codes. We illustrate our algorithm by estimating various relativistic corrections to the ground state energy of LiH.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call