Numerically exact quantum dynamics for indistinguishable particles: The multilayer multiconfiguration time-dependent Hartree theory in second quantization representation

Abstract

A new theory is proposed to accurately simulate quantum dynamics in systems of identical particles. It is based on the second quantization formalism of many-body quantum theory, in which the Fock space is represented by occupation-number states. Within this representation the overall Fock space can be formally decomposed into smaller subspaces, and the wave function can be expressed as a multilayer multiconfiguration Hartree expansion involving subvectors in these subspaces. The theory unifies the multilayer multiconfiguration time-dependent Hartree theory for both distinguishable and indistinguishable particles. Specific formulations are given for systems of identical fermions, bosons, and combinations thereof. Practical implementations are discussed, especially for the case of fermions, to include the operator algebra that enforces the symmetry of identical particles. The theory is illustrated by a numerical example on vibrationally coupled electron transport.