TIGHT-BINDING MODELS FOR HOT DENSE HYDROGEN

被引：34

作者：

KWON, I

KRESS, JD

COLLINS, LA

机构：

[1] Theoretical Division, Los Alamos National Laboratory, Los Alamos

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.50.9118

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In order to understand the structure and dynamics of hot dense hydrogen, a tight-binding model for hydrogen is developed by fitting the energies of the hydrogen molecule and various crystal structures of solid hydrogen. Pair correlation functions and self-diffusion coefficients obtained from tight-binding molecular-dynamics simulations on relatively large systems for long time scales compare very well with density-functional molecular-dynamics results at various densities (0.1-3 g cm-3) and temperatures (0.1-5 eV).

引用

页码：9118 / 9123

页数：6

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