A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2.
We report a new version of the diffusion Monte Carlo (DMC) method, based on coherent-state quantum mechanics. Randomly selected grids of coherent states in phase space are used to obtain numerical imaginary time solutions of the Schrodinger equation, with an iterative refinement technique to improve the quality of the Monte Carlo grid. Accurate results were obtained, for the appropriately symmetrized two lowest states of the hydrogen molecule, by Monte Carlo sampling and six-dimensional propagation in the full phase space.
Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom. dmitry.shalashilin@chem.ox.ac.uk
Dmitrii V
DV
Shalashilin
Mark S
MS
Child