Structural optimization in variational quantum Monte Carlo

摘要

A new computational scheme to simultaneously optimize the electronic and ionic configurations in solids and molecules is presented in the framework of variational quantum Monte Carlo method. This scheme, in which a fictitious Lagrangian to describe the dynamics of electronic variational parameters and ionic coordinates is introduced, is formulated virtually in parallel with the Carndash;Parrinello method for densityhyphen;functional theory. The feasibility and usefulness of the proposed scheme are demonstrated by carrying out a structural optimization for water molecule with the aid of steepesthyphen;descents technique.