Molecular dynamics calculations for sodium using pseudopotential theory [electronic resource].
- Published:
- 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 - Access Online:
- www.osti.gov
- Summary:
- 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.
- Subject(s):
- Note:
- Published through SciTech Connect.
06/01/1981.
"la-8877-t"
"DE81029022"
Swanson, R.E. - Funding Information:
- W-7405-ENG-36
View MARC record | catkey: 14458532