Finitetemperature exchangecorrelation theory for dense, partially ionized matter
Abstract
The importance of exchangecorrelation in dense, partiallyionized matter at elevated temperatures is demonstrated using ab initio theoretical methods. Good agreement with the KohnSham 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 electronelectron interaction using the spectral solution of the timedependent Schrodinger equation, which is a superposition of eigenfunctions. The quantum average of the electronelectron 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):
 UCRLJRNL227046
Journal ID: ISSN 01631829; PRBMDO; TRN: US0901837
 DOE Contract Number:
 W7405ENG48
 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; ELECTRONELECTRON INTERACTIONS; FLUCTUATIONS; PERIPHERAL MODELS
Citation Formats
Ritchie, A B. Finitetemperature exchangecorrelation theory for dense, partially ionized matter. United States: N. p., 2006.
Web.
Ritchie, A B. Finitetemperature exchangecorrelation theory for dense, partially ionized matter. United States.
Ritchie, A B. Thu .
"Finitetemperature exchangecorrelation theory for dense, partially ionized matter". United States.
doi:. https://www.osti.gov/servlets/purl/947251.
@article{osti_947251,
title = {Finitetemperature exchangecorrelation theory for dense, partially ionized matter},
author = {Ritchie, A B},
abstractNote = {The importance of exchangecorrelation in dense, partiallyionized matter at elevated temperatures is demonstrated using ab initio theoretical methods. Good agreement with the KohnSham 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 electronelectron interaction using the spectral solution of the timedependent Schrodinger equation, which is a superposition of eigenfunctions. The quantum average of the electronelectron 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}
}

Spectral EquationsOfState Theory for Dense, Partially Ionized Matter
The Schroedinger equation is solved in time and space to implement a finitetemperature equationofstate theory for dense, partially ionized matter. The timedependent calculation generates a spectrum of quantum states. Eigenfunctions are calculated from a knowledge of the spectrum and used to calculate the electronic pressure and energy. Results are given for LID and compared with results from the INFERNO model. 
Spectral equationofstate theory for dense, partially ionized matter
The Schroedinger equation is solved in time and space to implement a finitetemperature equationofstate theory for dense, partially ionized matter. The timedependent calculation generates a spectrum of quantum states. Eigenfunctions are calculated from a knowledge of the spectrum and used to calculate the electronic pressure and energy. Results are given for Be and LiD and compared with results from the INFERNO model [D. A. Liberman, Phys. Rev. B 20, 4981 (1979)]. 
Extension of liquidmetal theory to dense partially ionized plasmas
The variational formulation of liquidmetal perturbation theory is generalized to include electronic excitation of the conduction and core electrons. The theory allows calculation of thermodynamic properties for all states from the normal liquid metal to the ionized dense plasma. Theoretical results are compared to experimental shockcompression data and to calculations made by using strongly coupled plasma theory.