TY - JOUR

T1 - Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration

AU - Dornheim, Tobias

AU - Invernizzi, Michele

AU - Vorberger, Jan

AU - Hirshberg, Barak

PY - 2020/12/21

Y1 - 2020/12/21

N2 - 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 an increase in the system size and with a decrease in the 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 106, as compared to standard PIMC, while retaining a relative accuracy of ∼0.1%. Our approach is quite general and can readily be adapted to other simulation methods.

AB - 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 an increase in the system size and with a decrease in the 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 106, as compared to standard PIMC, while retaining a relative accuracy of ∼0.1%. Our approach is quite general and can readily be adapted to other simulation methods.

UR - http://www.scopus.com/inward/record.url?scp=85099076077&partnerID=8YFLogxK

U2 - 10.1063/5.0030760

DO - 10.1063/5.0030760

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C2 - 33353338

AN - SCOPUS:85099076077

SN - 0021-9606

VL - 153

SP - 234104

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 23

ER -