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Direct free energy calculation from ab initio path integral Monte Carlo simulations of warm dense matter

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arxiv 2407.01044 v1 pith:CFMWH6F3 submitted 2024-07-01 cond-mat.quant-gas physics.chem-phphysics.comp-ph

classification cond-mat.quant-gasphysics.chem-phphysics.comp-ph
keywords densematterotherwarmcarloenergyfreeinitio
verification ladder T0 review T1 audit T2 compute T3 formal
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We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal restrictions or other approximations. Since our approach is based on an effective ensemble in a bosonic configuration space, it does not increase the computational complexity beyond the usual fermion sign problem. Its application to inhomogeneous cases such as an electronic system in a fixed external ion potential is straightforward and opens up the enticing possibility to benchmark density functional theory and other existing methods. Finally, it is not limited to warm dense matter, and can be applied to a gamut of other systems such ultracold atoms and electrons in quantum dots.

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Cited by 2 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Chemical potential of the warm dense electron gas from ab initio path integral Monte Carlo simulations

    physics.chem-ph 2024-12 conditional novelty 6.0 of 10

    Direct PIMC simulations yield the exchange-correlation chemical potential of the warm dense uniform electron gas, cross-validating the GDSMFB free-energy parametrization.

  2. {\eta}-ensemble path integral Monte Carlo approach to the free energy of the warm dense electron gas and the uniform electron liquid

    physics.chem-ph 2024-12 conditional novelty 6.0 of 10

    The eta-ensemble PIMC method gives direct free energies for the uniform electron gas, yielding new data for strongly coupled low-density conditions and matching the Groth et al. parametrization at r_s less than or equ...

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