Molecular dynamics calculations for sodium using pseudopotential theory [electronic resource].
- Los Alamos, N.M. : Los Alamos National Laboratory, 1981.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- Pages: 185 : digital, PDF file
- Additional Creators:
- Los Alamos National Laboratory
United States. Department of Energy. Office of Scientific and Technical Information
- The equation of state of sodium is studied using the molecular dynamics technique whereby the classical motion of a system of ions is solved with the aid of computers. The interaction potential between pairs of sodium ions consists of Coulomb and Born-Mayer repulsion terms and an effective ion-ion interaction derived from pseudopotential theory. This theory includes the effects of electron gas screening, exchange, and correlation. A model pseudopotential with parameters fit to experimental low-temperature data is used. By using this technique, an atomic description of a simple metal proceeds to the calculation of macroscopic thermodynamic properties.
- Published through SciTech Connect.
- Funding Information:
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