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Title: Finite-temperature exchange-correlation theory for dense, partially ionized matter

Abstract

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.

Authors:
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
947251
Report Number(s):
UCRL-JRNL-227046
Journal ID: ISSN 0163-1829; PRBMDO; TRN: US0901837
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B, vol. 75, no. 1, February 1, 2007, pp. 052101; Journal Volume: 75; Journal Issue: 1
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; COMPRESSION; EIGENFUNCTIONS; ELECTRON-ELECTRON INTERACTIONS; FLUCTUATIONS; PERIPHERAL MODELS

Citation Formats

Ritchie, A B. Finite-temperature exchange-correlation theory for dense, partially ionized matter. United States: N. p., 2006. Web.
Ritchie, A B. Finite-temperature exchange-correlation theory for dense, partially ionized matter. United States.
Ritchie, A B. Thu . "Finite-temperature exchange-correlation theory for dense, partially ionized matter". United States. doi:. https://www.osti.gov/servlets/purl/947251.
@article{osti_947251,
title = {Finite-temperature exchange-correlation theory for dense, partially ionized matter},
author = {Ritchie, A B},
abstractNote = {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.},
doi = {},
journal = {Physical Review B, vol. 75, no. 1, February 1, 2007, pp. 052101},
number = 1,
volume = 75,
place = {United States},
year = {Thu Dec 21 00:00:00 EST 2006},
month = {Thu Dec 21 00:00:00 EST 2006}
}