Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration

TL;DR

This paper introduces an enhanced method to mitigate the fermion sign problem in path integral Monte Carlo simulations by extending the Bogoliubov inequality approach with a perturbation parameter and thermodynamic integration, significantly improving efficiency.

Contribution

The authors extend the Bogoliubov inequality-based approach by adding a perturbation parameter and thermodynamic integration, enabling more accurate and faster fermionic simulations.

Findings

Achieved speed-up exceeding 10^6 in some cases

Retained relative accuracy of approximately 0.1%

Applicable to electrons in 2D and 3D quantum dots

Abstract

Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description of ultracold atoms, electrons in quantum dots, and warm-dense matter. The main obstacle is the fermion sign problem (FSP), which leads to an exponential increase in computation time both with increasing the system-size and with decreasing temperature. Very recently, Hirshberg et al. [J. Chem. Phys. 152, 171102 (2020)] have proposed to alleviate the FSP based on the Bogoliubov inequality. In the present work, we extend this approach by adding a parameter that controls the perturbation, allowing for an extrapolation to the exact result. In this way, we can also use thermodynamic integration to obtain an improved estimate of the fermionic energy. As a test system, we choose electrons in 2D and 3D quantum dots and find in some cases a speed-up exceeding 10^6 , as compared to standard PIMC, while retaining a relative accuracy of $\sim0.1\%$. Our approach is quite general and can readily be adapted to other simulation methods.