Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles
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arXiv
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| Format: | Preprint |
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2025
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| author | Dornheim, Tobias Moldabekov, Zhandos Schwalbe, Sebastian Tolias, Panagiotis Vorberger, Jan |
| author_facet | Dornheim, Tobias Moldabekov, Zhandos Schwalbe, Sebastian Tolias, Panagiotis Vorberger, Jan |
| contents | We combine the recent $η-$ensemble path integral Monte Carlo (PIMC) approach to the free energy [T.~Dornheim \textit{et al.}, \textit{Phys.~Rev.~B} \textbf{111}, L041114 (2025)] with a recent fictitious partition function technique based on inserting a continuous variable that interpolates between the bosonic and fermionic limits [Xiong and Xiong, \textit{J.~Chem.~Phys.}~\textbf{157}, 094112 (2022)] to deal with the fermion sign problem. As a practical example, we apply our set-up to the warm dense uniform electron gas over a broad range of densities and temperatures. We obtain accurate results for the exchange--correlation free energy down to half the Fermi temperature, and find excellent agreement with the state-of-the-art parametrization by Groth \textit{et al.}~[\textit{Phys.~Rev.~Lett.}~\textbf{119}, 135001 (2017)]. Our work opens up new avenues for the future study of a host of interacting Fermi-systems, including warm dense matter, ultracold atoms, and electrons in quantum dots. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2502_15288 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles Dornheim, Tobias Moldabekov, Zhandos Schwalbe, Sebastian Tolias, Panagiotis Vorberger, Jan Quantum Gases Chemical Physics Computational Physics We combine the recent $η-$ensemble path integral Monte Carlo (PIMC) approach to the free energy [T.~Dornheim \textit{et al.}, \textit{Phys.~Rev.~B} \textbf{111}, L041114 (2025)] with a recent fictitious partition function technique based on inserting a continuous variable that interpolates between the bosonic and fermionic limits [Xiong and Xiong, \textit{J.~Chem.~Phys.}~\textbf{157}, 094112 (2022)] to deal with the fermion sign problem. As a practical example, we apply our set-up to the warm dense uniform electron gas over a broad range of densities and temperatures. We obtain accurate results for the exchange--correlation free energy down to half the Fermi temperature, and find excellent agreement with the state-of-the-art parametrization by Groth \textit{et al.}~[\textit{Phys.~Rev.~Lett.}~\textbf{119}, 135001 (2017)]. Our work opens up new avenues for the future study of a host of interacting Fermi-systems, including warm dense matter, ultracold atoms, and electrons in quantum dots. |
| title | Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles |
| topic | Quantum Gases Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2502.15288 |