Zobrazeno 1 - 10
of 89
pro vyhledávání: '"Stott, M. J."'
The static and dynamic properties of liquid Si at high-pressure have been studied using the orbital free ab-initio molecular dynamics method. Four thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The calculated static structure s
Externí odkaz:
http://arxiv.org/abs/cond-mat/0603554
First principles molecular dynamics simulations have been performed for the liquid-vapor interfaces of liquid Li, Mg, Al and Si. We analize the oscillatory ionic and valence electronic density profiles obtained, their wavelengths and the mechanisms b
Externí odkaz:
http://arxiv.org/abs/cond-mat/0509719
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and neutron di
Externí odkaz:
http://arxiv.org/abs/cond-mat/0509742
The dynamic structure factor of the 7Li0.61Na0.39 liquid alloy at T=590 K has been calculated by ab initio molecular dynamics simulations using 2000 particles. For small wavevectors, 0.15 <= q/A-1 <= 1.6, we find clear side peaks in the partial dynam
Externí odkaz:
http://arxiv.org/abs/cond-mat/0208158
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional theory cod
Externí odkaz:
http://arxiv.org/abs/physics/0012024
The melting-like transition in sodium clusters Na_N, with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-Parrinello technique is used which scales linearly with system size all
Externí odkaz:
http://arxiv.org/abs/physics/9911042
Publikováno v:
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1970 Apr . 316(1525), 201-222.
Externí odkaz:
https://www.jstor.org/stable/77712
Publikováno v:
Journal of Chemical Physics; 4/7/2006, Vol. 124 Issue 13, p134901, 11p, 1 Diagram, 14 Charts, 3 Graphs
Autor:
Xilin Yin, Stott, M. J.
Publikováno v:
Journal of Chemical Physics; 3/28/2006, Vol. 124 Issue 12, p124701, 9p, 10 Diagrams, 4 Charts
Autor:
Yin, Xilin, Stott, M. J.
Publikováno v:
Journal of Chemical Physics; 1/8/2005, Vol. 122 Issue 2, p024709, 9p, 6 Diagrams, 5 Charts, 2 Graphs