Discretized path integral molecular dynamics with a non-local pseudopotential: simulation of the 3s and 3p states in the sodium atom

摘要

An expression for the path integral of a single quantum particle in a non-local pseudopotential is derived. This expression is then used to model the behavior of an electron in the potential field of a sodium ion. The amplitude of the 3s and the 3p orbitals of sodium are calculated with an open boundary molecular dynamics simulation. These amplitudes agree favorably with those obtained using the coreless Hartree-Fock approach.