Finite-temperature exchange-correlation theory for dense, partially ionized matter
The importance of exchange-correlation in dense, partially-ionized matter at elevated temperatures is demonstrated using ab initio theoretical methods. Good agreement with the Kohn-Sham exchange model, as extended to finite temperatures by Gupta and Rajagopal, is obtained for the Be Hugoniot at maximum compression. Exchange correlation is achieved by calculating the quantum average of the electron-electron interaction using the spectral solution of the time-dependent Schrodinger equation, which is a superposition of eigenfunctions. The quantum average of the electron-electron interaction has strong temporal fluctuations about a stationary time average. The eigenfunctions calculated in the temporally fluctuating potential are sensibly stationary.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 947251
- Report Number(s):
- UCRL-JRNL-227046; PRBMDO; TRN: US0901837
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 75, Issue 1; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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