Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach
Abstract
Thermodynamic properties of the interacting homogeneous electron gas are calculated using a finite-temperature cumulant Green's function approach over a broad range of densities and temperatures up to the warm dense matter regime $$T ~ T_F$$, where $$T_F$$ is the Fermi degeneracy temperature. These properties can be separated into independent particle and exchange-correlation contributions, and our focus here is on the latter. In this work our approach is based on the Galitskii-Migdal-Koltun and electron number sum rules from the finite temperature many-body Green's function formalism, together with an extension of the cumulant Green's function to finite temperature. Previously this approach yielded exchange-correlation energies and potentials in good agreement with quantum Monte-Carlo calculations. Here the method is extended for various thermodynamic quantities including the chemical potential, total energy, Helmholtz free-energy, electronic equation of state, specific heat, and isothermal compressibility, which optionally include spin dependence. We find that the exchange-correlation contributions are weakly varying at low temperature but exhibit significant temperature dependence in the WDM regime, as well as a crossover from exchange- to correlation-dominated behavior. In contrast to the $T = 0^+$ limit, we also find that renormalization effects are largely but not completely suppressed at finite temperature. Comparisons with other approaches at various levels of approximation are also discussed.
- Publication Date:
- Research Org.:
- Univ. of Washington, Seattle, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1800947
- Grant/Contract Number:
- FG02-97ER45623
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 100; Journal Issue: 19; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics
Citation Formats
Kas, J. J., Blanton, T. D., and Rehr, J. J. Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach. United States: N. p., 2019.
Web. doi:10.1103/physrevb.100.195144.
Kas, J. J., Blanton, T. D., & Rehr, J. J. Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach. United States. https://doi.org/10.1103/physrevb.100.195144
Kas, J. J., Blanton, T. D., and Rehr, J. J. Tue .
"Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach". United States. https://doi.org/10.1103/physrevb.100.195144. https://www.osti.gov/servlets/purl/1800947.
@article{osti_1800947,
title = {Exchange-correlation contributions to thermodynamic properties of the homogeneous electron gas from a cumulant Green's function approach},
author = {Kas, J. J. and Blanton, T. D. and Rehr, J. J.},
abstractNote = {Thermodynamic properties of the interacting homogeneous electron gas are calculated using a finite-temperature cumulant Green's function approach over a broad range of densities and temperatures up to the warm dense matter regime $T ~ T_F$, where $T_F$ is the Fermi degeneracy temperature. These properties can be separated into independent particle and exchange-correlation contributions, and our focus here is on the latter. In this work our approach is based on the Galitskii-Migdal-Koltun and electron number sum rules from the finite temperature many-body Green's function formalism, together with an extension of the cumulant Green's function to finite temperature. Previously this approach yielded exchange-correlation energies and potentials in good agreement with quantum Monte-Carlo calculations. Here the method is extended for various thermodynamic quantities including the chemical potential, total energy, Helmholtz free-energy, electronic equation of state, specific heat, and isothermal compressibility, which optionally include spin dependence. We find that the exchange-correlation contributions are weakly varying at low temperature but exhibit significant temperature dependence in the WDM regime, as well as a crossover from exchange- to correlation-dominated behavior. In contrast to the $T = 0^+$ limit, we also find that renormalization effects are largely but not completely suppressed at finite temperature. Comparisons with other approaches at various levels of approximation are also discussed.},
doi = {10.1103/physrevb.100.195144},
journal = {Physical Review B},
number = 19,
volume = 100,
place = {United States},
year = {Tue Nov 26 00:00:00 EST 2019},
month = {Tue Nov 26 00:00:00 EST 2019}
}
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