Orbital free ab initio molecular dynamics study of expanded liquid Cs
Küçük Resim Yok
Tarih
1999
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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 Weizsacker 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. (C) 1999 Elsevier Science B.V. All rights reserved.
Açıklama
10th International Conference on Liquid and Amorphous Metal (LAM-10) -- AUG 30-SEP 04, 1998 -- UNIV DORTMUND, DORTMUND, GERMANY
Anahtar Kelimeler
Simulation, Cesium, Metals, Rubidium, Sodium, Point
Kaynak
Journal Of Non-Crystalline Solids
WoS Q Değeri
Q1
Scopus Q Değeri
Q2
Cilt
250
