A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method:Application to atoms from lithium to neon

摘要

We suggest a practical solution to dealing with the three-body interactions in the transcorrelated variational Monte Carlo method (TC-VMC).In the TC-VMC method,which was suggested in our previous paper [N.Umezawa and S.Tsuneyuki,J.Chem.Phys.119,10015 (2003)],the Jastrow-Slater-type wave function is efficiently optimized through a self-consistent procedure by minimizing the variance of the local energy.The three-body terms in the transcorrelated self-consistent-field equation,which have been simply ignored in our previous works,are efficiently calculated by the Monte Carlo numerical integration.We found that our treatment for the three-body interactions is successful for atoms from Li to Ne.