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.
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21 December 2020
Research Article|
December 15 2020
Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration
Special Collection:
2020 JCP Emerging Investigators Special Collection
Tobias Dornheim
;
Tobias Dornheim
a)
1
Center for Advanced Systems Understanding (CASUS)
, D-02826 Görlitz, Germany
a)Author to whom correspondence should be addressed: t.dornheim@hzdr.de
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Michele Invernizzi
;
Michele Invernizzi
b)
2
Institute of Computational Sciences, Università Della Svizzera Italiana
, 6900 Lugano, Switzerland
3
National Centre for Computational Design and Discovery of Novel Materials MARVEL, Università Della Svizzera Italiana
, 6900 Lugano, Switzerland
4
Department of Physics, ETH Zurich
, 8092 Zurich, Switzerland
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Jan Vorberger;
Jan Vorberger
c)
5
Helmholtz-Zentrum Dresden-Rossendorf (HZDR)
, D-01328 Dresden, Germany
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Barak Hirshberg
Barak Hirshberg
d)
2
Institute of Computational Sciences, Università Della Svizzera Italiana
, 6900 Lugano, Switzerland
6
Department of Chemistry and Applied Biosciences, ETH Zurich
, 8092 Zurich, Switzerland
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a)Author to whom correspondence should be addressed: t.dornheim@hzdr.de
Note: This paper is part of the JCP Emerging Investigators Special Collection.
J. Chem. Phys. 153, 234104 (2020)
Article history
Received:
September 24 2020
Accepted:
November 25 2020
Citation
Tobias Dornheim, Michele Invernizzi, Jan Vorberger, Barak Hirshberg; Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration. J. Chem. Phys. 21 December 2020; 153 (23): 234104. https://doi.org/10.1063/5.0030760
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