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Fermionic Free Energies from Ab Initio Path Integral Monte Carlo Simulations of Fictitious Identical Particles
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany; Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany.ORCID iD: 0000-0001-7293-6615
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany; Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany.ORCID iD: 0000-0002-9725-9208
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany; Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany.ORCID iD: 0000-0002-4561-0158
KTH, School of Electrical Engineering and Computer Science (EECS), Electrical Engineering, Space and Plasma Physics.ORCID iD: 0000-0001-9632-8104
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2025 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 21, no 15, p. 7290-7303Article in journal (Refereed) Published
Abstract [en]

We combine the recent η-ensemble path integral Monte Carlo approach to the free energy [Dornheim et al. Phys. Rev. B 2025 111, L041114] with a recent fictitious partition function technique based on inserting a continuous variable that interpolates between the bosonic and Fermionic limits [Xiong and Xiong J. Chem. Phys. 2022 157, 094112] to deal with the Fermion sign problem. As a practical example, we apply our setup 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 et al. [Phys. Rev. Lett. 2017 119, 135001]. 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, and for Fermionic free energy calculations with unprecedented system size.

Place, publisher, year, edition, pages
American Chemical Society (ACS) , 2025. Vol. 21, no 15, p. 7290-7303
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Condensed Matter Physics Other Physics Topics
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URN: urn:nbn:se:kth:diva-369170DOI: 10.1021/acs.jctc.5c00301ISI: 001535977800001PubMedID: 40702814Scopus ID: 2-s2.0-105013213119OAI: oai:DiVA.org:kth-369170DiVA, id: diva2:1994197
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QC 20250902

Available from: 2025-09-02 Created: 2025-09-02 Last updated: 2025-09-02Bibliographically approved

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Tolias, Panagiotis

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