Variational Quantum Monte Carlo Nonlocal Pseudopotential Approach to the Electronic Structure of Solids
20 March 1989
A recently developed method of performing variational quantum Monte Carlo calculations for the valence electrons in atoms and solids using non-local pseudopotentials is discussed. Ionization potentials and electron affinities for atoms, and binding energies and structural properties for solids are found to be in excellent agreement with experiment for a number of systems studied. The method opens the possibility of studying quantitatively the many-body electronic structure in a wide variety of condensed matter systems.