Quantum Many-Body Calculations using Body-Centered Cubic Lattices

TL;DR

This paper demonstrates how to perform quantum many-body calculations on a body-centered cubic lattice using auxiliary-field Monte Carlo, providing results consistent with cubic lattices and discussing lattice artifact mitigation.

Contribution

It introduces a method for quantum many-body calculations on BCC lattices, expanding beyond traditional cubic lattices and enabling better control of lattice artifacts.

Findings

Ground state energy ratios agree with cubic lattice results

Computational effort is comparable to cubic lattices

Different lattice geometries help constrain lattice artifacts

Abstract

It is often computationally advantageous to model space as a discrete set of points forming a lattice grid. This technique is particularly useful for computationally difficult problems such as quantum many-body systems. For reasons of simplicity and familiarity, nearly all quantum many-body calculations have been performed on simple cubic lattices. Since the removal of lattice artifacts is often an important concern, it would be useful to perform calculations using more than one lattice geometry. In this work we show how to perform quantum many-body calculations using auxiliary-field Monte Carlo simulations on a three-dimensional body-centered cubic (BCC) lattice. As a benchmark test we compute the ground state energy of 33 spin-up and 33 spin-down fermions in the unitary limit, which is an idealized limit where the interaction range is zero and scattering length is infinite. As a fraction of the free Fermi gas energy $E_{\rm FG}$, we find that the ground state energy is $E_0/E_{\rm FG}= 0.369(2), 0.371(2),$ using two different definitions of the finite-system energy ratio. This is in excellent agreement with recent results obtained on a cubic lattice \cite{He:2019ipt}. We find that the computational effort and performance on a BCC lattice is approximately the same as that for a cubic lattice with the same number of lattice points. We discuss how the lattice simulations with different geometries can be used to constrain the size lattice artifacts in simulations of continuum quantum many-body systems.