Many-body theory for systems with particle conversion: Extending the multiconfigurational time-dependent Hartree method

TL;DR

This paper develops a multiconfigurational time-dependent Hartree theory for systems where particles can convert between types, allowing for variable particle numbers and applying to physical systems like atom-molecule conversions.

Contribution

It extends existing multiconfigurational Hartree methods to include particle conversion, enabling the study of systems with changing particle numbers and interactions.

Findings

Derived equations of motion for particle conversion systems.

Analyzed properties of reduced density matrices in such systems.

Applied theory to atom-molecule conversion example.

Abstract

We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends the scope of the available and successful multiconfigurational time-dependent Hartree methods -- which were solely formulated for and applied to systems with a fixed number of particles -- to new physical systems and problems. As a guiding example we treat explicitly a system where bosonic atoms can combine to form bosonic molecules and vise versa. In the theory for particle conversion, the time-dependent many-particle wavefunction is written as a sum of configurations made of a different number of particles, and assembled from sets of atomic and molecular orbitals. Both the expansion coefficients and the orbitals forming the configurations are time-dependent quantities that are fully determined according to the Dirac-Frenkel time-dependent variational principle. Particular attention is paid to the reduced density matrices of the many-particle wavefunction that appear in the theory and enter the equations of motion. There are two kinds of reduced density matrices: particle-conserving reduced density matrices which directly only couple configurations with the same number of atoms and molecules, and particle non-conserving reduced density matrices which couple configurations with a different number of atoms and molecules. Closed-form and compact equations of motion are derived for contact as well as general two-body interactions, and their properties are analyzed and discussed.