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October 16, 2025The Journal of Chemical Physics4 citationsOpen Access

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

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TDTobias DornheimPSPontus SvenssonPHPaul Hamann

Key Points

  • The new reweighting estimator efficiently analyzes observables from a single PIMC simulation, improving computational efficiency.
  • By using this method, the study provides insights on the full ξ-dependence without the need for multiple simulations.
  • This approach is tested on various systems, including the uniform electron gas and warm dense beryllium.
  • Applications may extend to future simulations involving ultracold atoms and quantum plasmas.

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.

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Cite This Study

Dornheim et al. (2025) studied this question.

synapsesocial.com/papers/68f17f111f11f0e857c536cahttps://doi.org/10.1063/5.0297058
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