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Orbital-free extension to Kohn-Sham density functional theory equation of state calculations [electronic resource] : Application to silicon dioxide

Published
Washington, D.C. : United States. National Nuclear Security Administration, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
Article numbers 115,104 : digital, PDF file
Additional Creators
Los Alamos National Laboratory, United States. National Nuclear Security Administration, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
The liquid regime equation of state of silicon dioxide SiO2 is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the α-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a new liquid regime equation of state table for SiO2.
Report Numbers
E 1.99:la-ur--15-25072
la-ur--15-25072
Subject(s)
Note
Published through SciTech Connect.
09/02/2015.
"la-ur--15-25072"
Physical Review. B, Condensed Matter and Materials Physics 92 11 ISSN 1098-0121; PRBMDO AM
Travis Sjostrom; Scott Crockett.
Funding Information
AC52-06NA25396
View MARC record | catkey: 24056908