The multiconfigurational time-dependent Hartree for fermions: Implementation, exactness and application to few-fermion tunneling to open space

TL;DR

This paper introduces an efficient implementation of the multiconfigurational time-dependent Hartree method for fermions, demonstrating its accuracy and applying it to analyze the tunneling behavior of few-fermion systems escaping a trap.

Contribution

The paper develops a new MCTDH-X software package for fermions, extending existing methods, and validates its accuracy through benchmark models and a detailed study of fermion tunneling.

Findings

MCTDHF can solve time-dependent many-fermion Schrödinger equations with arbitrary precision.

The study confirms the sequential nature of fermion tunneling and links it to chemical potentials.

The method accurately captures two-fermion correlation functions during tunneling.

Abstract

We report on an implementation of the multiconfigurational time-dependent Hartree method (MCTDH) for spin-polarized fermions (MCTDHF). Our approach is based on a mapping for opera- tors in Fock space that allows a compact and efficient application of the Hamiltonian and solution of the MCTDHF equations of motion. Our implementation extends, builds on and exploits the recursive implementation of MCTDH for bosons (R-MCTDHB) package. Together with R-MCTDHB, the present implementation of MCTDHF forms the MCTDH-X package. We benchmark the accuracy of the algorithm with the harmonic interaction model and a time-dependent generalization thereof. These models consider parabolically trapped particles that interact through a harmonic interaction potential. We demonstrate, that MCTDHF is capable of solving the time-dependent many-fermion Schr\"odinger equation to an in principle arbitrary degree of precision and can hence yield numerically exact results even in the case of Hamiltonians with time-dependent one-body and two-body potentials. As an application we study the problem of two initially parabolically confined and charged fermions tunneling through a barrier to open space. We demonstrate the validity of a model proposed previously for the many-body tunneling to open space of bosonic particles with contact interactions [Proc. Natl. Acad. Sci. USA 109, 13521-13525 (2012)]. The many-fermion tunneling can be built up from sequentially happening single-fermion tunneling processes. The characteristic momenta of these processes are determined by the chemical potentials of trapped subsystems of smaller particle numbers: the escaped fermions convert the different chemical potentials into kinetic energy. Using the two-body correlation function, we present a detailed picture of the sequentiality of the process and are able to tell tunneling from over-the-barrier escape.