Reweighting estimator for <i>ab initio</i> path integral Monte Carlo simulations of fictitious identical particles

The fermion sign problem constitutes one of the most fundamental obstacles in quantum many-body theory. Recently, it has been suggested to circumvent the sign problem by carrying out path integral simulations with a fictitious quantum statistics variable ξ, which allows for a smooth interpolation between the bosonic and fermionic limits [Xiong and Xiong, J. Chem. Phys.157, 094112 (2022)]. This ξ-extrapolation method has subsequently been applied to a variety of systems and has facilitated the analysis of an x-ray scattering measurement taken at the National Ignition Facility with unprecedented accuracy [Dornheim et al., Nat. Commun. 16, 5103 (2025)]. Yet, it comes at the cost of performing an additional 10-20 simulations, which, in combination with the required small error bars, can pose a serious practical limitation. Here, we remove this bottleneck by presenting a new reweighting estimator, which allows the study of the full ξ-dependence from a single path integral Monte Carlo (PIMC) simulation. This is demonstrated for various observables of the uniform electron gas and also warm dense beryllium. We expect our study to be useful for future PIMC simulations of Fermi systems, including ultracold atoms, electrons in quantum dots, and warm dense quantum plasmas.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-10-15
DOI
https://doi.org/10.1063/5.0297058
Citations
1
Primary Topic
Quantum, superfluid, helium dynamics
Type
article
Field-Weighted Citation Impact
1.25
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article

Reweighting estimator for ab initio path integral Monte Carlo simulations of fictitious identical particles

Sebastian Schwalbe, Jan Vorberger, Tobias Dornheim, P. Tolias et al.
1 citations
The Journal of Chemical Physics
Quantum, superfluid, helium dynamics
1.25
article

Reweighting estimator for ab initio path integral Monte Carlo simulations of fictitious identical particles

Sebastian Schwalbe, Jan Vorberger, Tobias Dornheim, P. Tolias, Paul Hamann, Zhandos A. Moldabekov, Pontus Svensson
article en
1 citations

Abstract

The fermion sign problem constitutes one of the most fundamental obstacles in quantum many-body theory. Recently, it has been suggested to circumvent the sign problem by carrying out path integral simulations with a fictitious quantum statistics variable ξ, which allows for a smooth interpolation between the bosonic and fermionic limits [Xiong and Xiong, J. Chem. Phys.157, 094112 (2022)]. This ξ-extrapolation method has subsequently been applied to a variety of systems and has facilitated the analysis of an x-ray scattering measurement taken at the National Ignition Facility with unprecedented accuracy [Dornheim et al., Nat. Commun. 16, 5103 (2025)]. Yet, it comes at the cost of performing an additional 10-20 simulations, which, in combination with the required small error bars, can pose a serious practical limitation. Here, we remove this bottleneck by presenting a new reweighting estimator, which allows the study of the full ξ-dependence from a single path integral Monte Carlo (PIMC) simulation. This is demonstrated for various observables of the uniform electron gas and also warm dense beryllium. We expect our study to be useful for future PIMC simulations of Fermi systems, including ultracold atoms, electrons in quantum dots, and warm dense quantum plasmas.

The Journal of Chemical PhysicsVol. 163(15)
Helmholtz-Zentrum Dresden-Rossendorf (DE), Center for Advanced Systems Understanding (DE), University of Rostock (DE), KTH Royal Institute of Technology (SE)
Openalex Percentile: Top 17%
Quantum, superfluid, helium dynamics
1.25
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Reweighting estimator for <i>ab initio</i> path integral Monte Carlo simulations of fictitious identical particles — Sebastian Schwalbe, Jan Vorberger, et al. · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS