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Fermionic physics from ab initio path integral Monte Carlo simulations of fictitious identical particles

Dornheim, T.; Tolias, P.; Groth, S.; Moldabekov, Z.; Vorberger, J.; Hirshberg, B.


The \emph{ab initio} path integral Monte Carlo (PIMC) method is one of the most successful methods in statistical physics, quantum chemistry and related fields, but its application to quantum degenerate Fermi systems is severely hampered by an exponential computational bottleneck: the notorious fermion sign problem. Very recently, Xiong and Xiong [J. Chem. Phys. 157, 094112 (2022)] have suggested to partially circumvent the sign problem by carrying out PIMC simulations of fictitious systems which contain an interpolating continuous variable ξ∈[−1,1] in their partition function, with the physical Fermi- and Bose-statistics corresponding to the endpoint limits ξ=−1 and ξ=1. It has been proposed that thermodynamic information about the fermionic limit might be obtained by path integral calculations within the bosonic sector ξ>0 combined with a quadratic ξ extrapolation throughout the fermionic sector ξ<0, essentially bypassing the sign problem. In this work, we show how the inclusion of the artificial parameter ξ can be interpreted as an effective penalty on the formation of permutation cycles in the PIMC simulation. We empirically demonstrate that the proposed extrapolation method breaks down for moderate to high quantum degeneracy. Instead, the method constitutes a valuable tool for the description of large Fermi-systems of weak quantum degeneracy. This is demonstrated for electrons in a 2D harmonic trap and for the archetypal uniform electron gas (UEG), where we find excellent agreement (∼0.5%) with exact configuration PIMC results in the high-density regime while attaining a speed-up exceeding eleven orders of magnitude. Finally, we extend the idea beyond the energy and analyze the radial density distribution (2D trap), as well as the static structure factor and imaginary-time density-density correlation function (UEG).

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