Computation of thermal entropy for the doped Hubbard Model

TL;DR

This paper introduces a highly efficient framework for calculating the thermal entropy in the doped Hubbard model, enabling accurate thermodynamic analysis of complex correlated states across various dimensions.

Contribution

The authors develop a novel, versatile method for computing thermal entropy using path integrals and fundamental observables, validated with quantum Monte Carlo simulations and Maxwell relations.

Findings

Excellent agreement between different calculation schemes

Quantitative verification of Maxwell relations

Consistent entropy results with diagrammatic Monte Carlo in 2D

Abstract

We develop a highly efficient framework for computing the thermal entropy in the doped Fermi-Hubbard model within the grand-canonical ensemble. The framework comprises four calculation schemes that express the entropy as path integrals in the parameter space of temperature, interaction strength, and chemical potential. The integrands involve only fundamental observables, including the total energy, fermion density, and double occupancy, which are readily accessible in a wide range of theoretical and numerical methods. We further derive useful Maxwell relations connecting the entropy to other quantities, and present practical formulas for directly evaluating the grand potential. As an application, we compute the entropy of the doped Hubbard model in two and three dimensions, using the numerically unbiased auxiliary-field quantum Monte Carlo method. The test results show excellent agreement across the different schemes and quantitatively verify the Maxwell relations, confirming the reliability of the framework. In two dimensions, we further benchmark our entropy results in physically relevant parameter regimes against diagrammatic Monte Carlo calculations and observe excellent quantitative consistency between the two approaches. By providing an efficient and broadly applicable route for entropy evaluation, our work facilitates the thermodynamic characterization of complex correlated states in the doped Hubbard model.