Spin-polarized Hartree-Fock approximation at nonzero temperatures
- Department of Physics, University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States)
- Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996 (United States)
The Hartree-Fock exchange energy is calculated for the spin-polarized electron gas at nonzero temperatures. This calculation is done self-consistently in that the Hartree-Fock self-energy is included self-consistently in the Fermi-Dirac occupation numbers while performing a coupling constant integral. The internal energy and entropy are also considered. We calculate the first and second derivatives of the exchange energy, internal energy, and entropy with respect to number density and/or spin polarization density, which are used for calculations of response functions such as the compressibility and polarization. One should have in mind that our exchange-only scheme using the coupling-constant-integral formalism is different from the usual Hartree-Fock approximation at nonzero temperatures and is indeed its self-consistent generalization.
- Research Organization:
- Oak Ridge National Laboratory
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 69494
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 24 Vol. 51; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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