Fermionic Free Energies from Ab Initio Path Integral Monte Carlo Simulations of Fictitious Identical Particles

基于虚构全同粒子的第一性原理路径积分蒙特卡罗模拟的费米子自由能

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Abstract

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.

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