Ground and excited-state fermions in a 1D double-well, exact and time-dependent density-functional solutions

TL;DR

This paper compares exact, DFT, and Hubbard models for interacting fermions in a 1D double-well, revealing strengths and limitations of each approach in describing ground and excited states, especially regarding localization and strong coupling.

Contribution

It introduces a 1D adiabatic LDA kernel for TDDFT and compares its excited-state predictions to exact and Hubbard models, highlighting where each method succeeds or fails.

Findings

DFT accurately predicts small-separation wells but struggles with fermion localization.

The LC density functional improves upon standard DFT in certain regimes.

TDDFT provides accurate excited states at small parameters, with non-adiabatic effects explaining deviations.

Abstract

Two of the most popular quantum mechanical models of interacting fermions are compared to each other and to potentially exact solutions for a pair of contact-interacting fermions trapped in a 1D double-well potential, a model of atoms in a quasi-1D optical lattice or electrons of a Hydrogen molecule in a strong magnetic field. An exact few-body Hamiltonian is solved numerically in momentum space yielding a highly-correlated eigenspectrum. Additionally, approximate ground-state energies are obtained using both density functional theory (DFT) functional and 2-site Hubbard models. A 1D adiabatic LDA kernel is constructed for use in time-dependent density functional theory (TDDFT), and the resulting excited-state spectrum is compared to the exact and Hubbard results. DFT is shown to give accurate results for wells with small separations but fails to describe localization of opposite spin fermions to different sites. A locally cognizant (LC) density functional based on an effective local fermion number would provide a solution to this problem, and an approximate treatment presented here compares favorably with the exact and Hubbard results. The TDDFT excited-state spectrum is accurate in the small parameter regime with non-adiabatic effects accounting for any deviations. As expected, the ground-state Hubbard model outperforms DFT at large separations but breaks down at intermediate separations due to improper scaling to the united-atom limit. At strong coupling, both Hubbard and TDDFT methods fail to capture the appropriate energetics.