Structural optimization in variational quantum Monte Carlo
Abstract
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 Car-Parrinello method for density-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 steepest-descents technique.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- May 1994
- DOI:
- 10.1063/1.466885
- Bibcode:
- 1994JChPh.100.7416T