A model Hamiltonian, designed to allow larger systems to be treated with the Green's function Monte Carlo method, is introduced for atomic and molecular systems. The model reduces the statistical variance associated with Green's function Monte Carlo calculations by reducing potential energy fluctuations in the core regions. By performing calculations of Li, LiH, and Li2 we show that this method can be used to obtain energy differences with much less computer time than required for the complete interaction. Increases in efficiency for larger systems will be even greater.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry