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Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

Open access
Dornheim, Tobias, Groth, Simon, Sjostrom, Travis, Malone, Fionn D., Foulkes, W. M. C., Bonitz, Michael·2016·Physical Review Letters

Abstract

We perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N=1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy F_{xc} of the macroscopic electron gas with an unprecedented accuracy of |ΔV|/|V|,|ΔF_{xc}|/|F|_{xc}∼10^{-3}. A comparison of our new data to the recent parametrization of F_{xc} by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.

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Metadata

Authors
Dornheim, T., Groth, S., Sjostrom, T., Malone, F. D., Foulkes, W. M. C., & Bonitz, M.
Venue
Physical Review Letters
Published
2016-10-07
Volume
117
Issue
15
Pages
156403-156403
ISSN
  • 0031-9007 (ISSN-L)
  • 1079-7114
OpenAlex
W2477793887
Cited by
182
References
3
FWCI
8.73
Type
journal article
Language
en
Open access
green

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CoChat. (2026). Citation check: Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit. https://app.cochat.ai/papers/10.1103/physrevlett.117.156403
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Dornheim, T., Groth, S., Sjostrom, T., Malone, F. D., Foulkes, W. M. C., & Bonitz, M. (2016). Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit. Physical Review Letters. https://doi.org/10.1103/physrevlett.117.156403

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