Structural optimization in variational quantum Monte Carlo

Tanaka, Shigenori
May 1994
Journal of Chemical Physics;5/15/1994, Vol. 100 Issue 10, p7416
Academic Journal
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.


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