Orbital free ab initio molecular dynamics study of liquid Al near melting

Orbital free ab initio molecular dynamics study of liquid Al near melting

The orbital free ab initio molecular dynamics method is applied to study the static and dynamic structure of liquid Al near the triple point. The method uses a new kinetic energy functional, along with a local pseudopotential constructed within the same kinetic energy functional. The results obtaine...

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Veröffentlicht in:The Journal of chemical physics 2001-08, Vol.115 (6), p.2373-2376
Hauptverfasser: González, D. J., González, L. E., López, J. M., Stott, Malcolm J.
Format: Artikel
Sprache:eng
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Zusammenfassung:The orbital free ab initio molecular dynamics method is applied to study the static and dynamic structure of liquid Al near the triple point. The method uses a new kinetic energy functional, along with a local pseudopotential constructed within the same kinetic energy functional. The results obtained for the dynamic structure factor are compared with recent experimental data.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1389473