Orbital free ab initio molecular dynamics study of expanded liquid Cs

Gómez S., González L., González D., Stott M., DALGIÇ S., Silbert M.

Journal of Non-Crystalline Solids, cilt.250 (I), ss.163-167, 1999 (SCI-Expanded, Scopus) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 250 (I)
  • Basım Tarihi: 1999
  • Doi Numarası: 10.1016/s0022-3093(99)00114-3
  • Dergi Adı: Journal of Non-Crystalline Solids
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.163-167
  • Trakya Üniversitesi Adresli: Evet

Özet

Orbital free ab initio molecular dynamics is applied to study the static structure and some dynamic properties of liquid Cs at several states along the liquid-vapour coexistence line. Two different kinetic energy functionals are used, namely, the Thomas-Fermi-von Weizsaecker functional and a simplified average density one, and the comparison with experimental data favours the latter, especially at high temperatures. We also show that the approximation of the electron density by a superposition of pseudatomic densities is poor at high temperatures, while acceptable near the triple point. However, the pseudoatom density predicted by linear response theory appears to be too diffuse even close to the triple point.