Many interacting fermions in a one-dimensional harmonic trap: a quantum-chemical treatment

TL;DR

This paper applies advanced quantum chemistry methods to study interacting spin-1/2 fermions in a one-dimensional harmonic trap, analyzing energy convergence, correlation effects, and comparing theoretical results with experiments.

Contribution

It introduces a quantum-chemical approach to many-fermion systems in 1D traps, including convergence analysis and application of coupled cluster methods to larger systems.

Findings

Convergence formulas for energy are validated for many-body systems.

CCSD(T) accurately models fermion density profiles in traps.

Results agree with experimental data for few-fermion systems.

Abstract

We employ \textit{ab initio} methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap. The convergence of the total energy with the size of the one-particle basis set is analytically investigated for the two-body problem and the same form of the convergence formula is numerically confirmed to be valid for the many-body case. Benchmark calculations for two to six fermions with the full configuration interaction method equivalent to the exact diagonalization approach, and the coupled cluster method including single, double, triple, and quadruple excitations are presented. The convergence of the correlation energy with the level of excitations included in the coupled cluster model is analyzed. The range of the interaction strength for which single-reference coupled cluster methods work is examined. Next, the coupled cluster method restricted to single, double, and noniterative triple excitations, CCSD(T), is employed to study a two-component Fermi gas composed of 6 to 80 atoms in a one-dimensional harmonic trap. The density profiles of trapped atomic clouds are also reported. Finally, a comparison with experimental results for few-fermion systems is presented. Upcoming possible applications and extensions of the presented approach are discussed.