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Title: Status of free-energy representations for the homogeneous electron gas

Abstract

Renewed interest in the homogeneous electron gas (HEG) has been stimulated by recent accurate simulations of it over a wide range of densities and temperatures. Those data, combined with known theoretical limits, have led to analytical representations of the free energy. Such a representation is, at least in principle, the complete HEG equation of state. The initial objective here is to establish that the two best representations of the simulation data and constraints are effectively the same in both functional form and accuracy of representation. The second objective is to disclose and delineate a significant difficulty. Despite their expected accuracy for the free energy, the underlying functional form is not adequate for derived thermodynamic properties. As an example, the specific heats obtained from the representations exhibit anomalies suggesting the need first for additional simulation data in critical regimes, then for refined fitting functions. Here, the existing representations are, however, almost certainly adequate for applications based on the free energy alone (e.g., density functional theory for warm dense matter). The third objective is to show that, despite their inability to provide a complete thermodynamic description of the HEG, the best analytical representations do provide a fully adequate exchange-correlation local density approximationmore » for free energy density functional calculations.« less

Authors:
 [1];  [2];  [2]
  1. Univ. of Rochester, Rochester, NY (United States). Lab for Laser Energetics
  2. Univ. of Florida, Gainesville, FL (United States)
Publication Date:
Research Org.:
Univ. of Rochester, Rochester, NY (United States). Lab for Laser Energetics
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
Contributing Org.:
Laboratory for Laser Energetics, University of Rochester
OSTI Identifier:
1526438
Alternate Identifier(s):
OSTI ID: 1514735
Report Number(s):
2019-24, 1502
Journal ID: ISSN 2469-9950; PRBMDO; 2019-24, 1502, 2461
Grant/Contract Number:  
NA0003856; SC0002139
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 19; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Karasiev, Valentin V., Trickey, S. B., and Dufty, James W. Status of free-energy representations for the homogeneous electron gas. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.195134.
Karasiev, Valentin V., Trickey, S. B., & Dufty, James W. Status of free-energy representations for the homogeneous electron gas. United States. doi:10.1103/PhysRevB.99.195134.
Karasiev, Valentin V., Trickey, S. B., and Dufty, James W. Wed . "Status of free-energy representations for the homogeneous electron gas". United States. doi:10.1103/PhysRevB.99.195134.
@article{osti_1526438,
title = {Status of free-energy representations for the homogeneous electron gas},
author = {Karasiev, Valentin V. and Trickey, S. B. and Dufty, James W.},
abstractNote = {Renewed interest in the homogeneous electron gas (HEG) has been stimulated by recent accurate simulations of it over a wide range of densities and temperatures. Those data, combined with known theoretical limits, have led to analytical representations of the free energy. Such a representation is, at least in principle, the complete HEG equation of state. The initial objective here is to establish that the two best representations of the simulation data and constraints are effectively the same in both functional form and accuracy of representation. The second objective is to disclose and delineate a significant difficulty. Despite their expected accuracy for the free energy, the underlying functional form is not adequate for derived thermodynamic properties. As an example, the specific heats obtained from the representations exhibit anomalies suggesting the need first for additional simulation data in critical regimes, then for refined fitting functions. Here, the existing representations are, however, almost certainly adequate for applications based on the free energy alone (e.g., density functional theory for warm dense matter). The third objective is to show that, despite their inability to provide a complete thermodynamic description of the HEG, the best analytical representations do provide a fully adequate exchange-correlation local density approximation for free energy density functional calculations.},
doi = {10.1103/PhysRevB.99.195134},
journal = {Physical Review B},
number = 19,
volume = 99,
place = {United States},
year = {2019},
month = {5}
}

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Works referenced in this record:

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992


Ground State of the Electron Gas by a Stochastic Method
journal, August 1980