Second quantization formulation of molecular dynamics

Abstract

By introducing an expansion of the wavefunction for an N-atomic system in a Gauss–Hermite basis set is it possible to derive a trajectory based second quantization formulation of molecular dynamics. In the present paper we discuss some of the computational details of the theory and use it to treat an M=4 dimensional quantum mechanical system, namely that of hydrogen scattered from a solid surface. The full coupling to the surface phonons is also included in the calculations.