A Monte Carlo method by which the properties of a collection of interacting nuclei and electrons might be accurately calculated is briefly outlined. This method allows quantitative determination of the pairwise intermolecular potential and potential surfaces but eliminates the use of these constructs for dense systems. Preliminary results on the electron gas, hydrogen solid, and the molecules He2, LiH, Li2, and H2O are at least as accurate as the best previous work.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry