Formation of bound states in expanded metal studied via path integral molecular dynamics

The usefulness of the restricted path integral molecular dynamics method for the study of strongly correlated electrons is demonstrated by studying the formation of bound electronic states in a half-filled expanded three-dimensional hydrogenoid body-centred cubic lattice at finite temperature. Starting from a metallic state with one-component plasma character, we find that bound electrons form upon expansion of the lattice. The bound electrons are spatially localized with their centre for the motion of gyration located at ionic positions. The number of bound electrons increases monotonically with decreasing density.