Status of freeenergy 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 exchangecorrelation local density approximationmore »
 Authors:

 Univ. of Rochester, Rochester, NY (United States). Lab for Laser Energetics
 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):
 201924, 1502
Journal ID: ISSN 24699950; PRBMDO; 201924, 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 24699950
 Publisher:
 American Physical Society (APS)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Karasiev, Valentin V., Trickey, S. B., and Dufty, James W. Status of freeenergy 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 freeenergy 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 freeenergy representations for the homogeneous electron gas". United States. doi:10.1103/PhysRevB.99.195134. https://www.osti.gov/servlets/purl/1526438.
@article{osti_1526438,
title = {Status of freeenergy 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 exchangecorrelation 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}
}
Web of Science
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