ORBITAL-FREE KINETIC-ENERGY FUNCTIONALS FOR 1ST-PRINCIPLES MOLECULAR-DYNAMICS

被引：184

作者：

SMARGIASSI, E

MADDEN, PA

机构：

[1] Physical Chemistry Laboratory, University of Oxford

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.49.5220

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study a class of kinetic-energy functionals suitable for orbital-free first-principles molecular dynamics and assess their validity for the study of simple metals. With a simple functional which guarantees correct behavior to second order in perturbation theory and approximates higher-order terms, we find that for Na accuracy is already achieved, while Al is reasonably well described. The simple functional can be readily generalized to include higher-order terms.

引用

页码：5220 / 5226

页数：7

共 37 条

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Ashcroft N.D.M., 1976, SOLID STATE PHYS

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