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Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles

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arxiv 2502.15288 v1 pith:OM5TRU5G submitted 2025-02-21 cond-mat.quant-gas physics.chem-phphysics.comp-ph

classification cond-mat.quant-gasphysics.chem-phphysics.comp-ph
keywords textitfreephystextbfcarlodenseenergyfermionic
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abstract

We combine the recent $\eta-$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.

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  1. Study of the uniform electron gas through parametrized partition functions

    cond-mat.mtrl-sci 2025-06 conditional novelty 5.0 of 10

    The fictitious identical particle method with constant-energy extrapolation recovers reference uniform electron gas energies at rs=0.5, 1, and 10, and a negative-xi extrapolation works at rs=80.

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