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Cited by 245

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Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

Open access
Karasiev, Valentin V., Sjostrom, Travis, Dufty, James, Trickey, S. B.·2014·Physical Review Letters

Abstract

An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin polarization, is derived via thermodynamic analysis of recent restricted path integral Monte Carlo (RPIMC) data. This parametrization constitutes the local spin density approximation (LSDA) for the exchange-correlation functional in density functional theory. The new finite-temperature LSDA reproduces the RPIMC data well, satisfies the correct high-density and low- and high-T asymptotic limits, and is well behaved beyond the range of the RPIMC data, suggestive of broad utility.

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Crossref · 10.1103/physrevlett.112.076403

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Metadata

Authors
Karasiev, V. V., Sjostrom, T., Dufty, J., & Trickey, S. B.
Venue
Physical Review Letters
Published
2014-02-20
Volume
112
Issue
7
Pages
076403-076403
ISSN
  • 0031-9007 (ISSN-L)
  • 1079-7114
OpenAlex
W1907129013
Cited by
245
References
1
FWCI
9.82
Type
journal article
Language
en
Open access
green

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CoChat. (2026). Citation check: Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations. https://app.cochat.ai/papers/10.1103/physrevlett.112.076403
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Karasiev, V. V., Sjostrom, T., Dufty, J., & Trickey, S. B. (2014). Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations. Physical Review Letters. https://doi.org/10.1103/physrevlett.112.076403

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