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

被引：47

作者：

González, DJ

González, LE

López, JM

Stott, MJ

机构：

[1] Univ Valladolid, Dept Fis Teor, E-47011 Valladolid, Spain

[2] Queens Univ, Dept Phys, Kingston, ON K7L 3N6, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 06期

关键词：

D O I：

10.1063/1.1389473

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2001 American Institute of Physics.

引用

页码：2373 / 2376

页数：4

共 33 条

[1] Dynamic properties of liquid alkaline-earth metals
Alemany, MMG
Casas, J
Rey, C
Gonzalez, LE
Gallego, LJ
[J]. PHYSICAL REVIEW E, 1997, 56 (06): : 6818 - 6828
[2] [Anonymous], 1990, Energy Density Functional Theory of Many Electron Systems
[3] Ion-electron correlations in liquid metals from orbital-free ab initio molecular dynamics
Anta, JA
Jesson, BJ
Madden, PA
[J]. PHYSICAL REVIEW B, 1998, 58 (10): : 6124 - 6132
[4] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU
BACHELET, GB
HAMANN, DR
SCHLUTER, M
[J]. PHYSICAL REVIEW B, 1982, 26 (08): : 4199 - 4228
[5] Balucani U., 1994, DYNAMICS LIQUID STAT
[6] ADIABATICITY IN 1ST-PRINCIPLES MOLECULAR-DYNAMICS
BLOCHL, PE
PARRINELLO, M
[J]. PHYSICAL REVIEW B, 1992, 45 (16): : 9413 - 9416
[7] CABRAL BJC, 1995, PHYS REV B, V51, P982
[8] CARR R, 1985, PHYS REV LETT, V55, P2471
[9] THE DYNAMICAL STRUCTURE FACTOR FOR LIQUID ALUMINUM
EBBSJO, I
KINELL, T
WALLER, I
[J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1980, 13 (10): : 1865 - 1885
[10] Further orbital-free kinetic-energy functionals for ab initio molecular dynamics
Foley, M
Madden, PA
[J]. PHYSICAL REVIEW B, 1996, 53 (16) : 10589 - 10598

← 1 2 3 4 →