AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS

被引：5776

作者：

KRESSE, G

HAFNER, J

机构：

[1] Institut für Theoretische Physik Technische, Universiät Wien, A-1040 Wien

来源：

PHYSICAL REVIEW B | 1993年 / 48卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.48.13115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show that quantum-mechanical molecular-dynamics simulations in a finite-temperature local-density approximation based on the calculation of the electronic ground state and of the Hellmann-Feynman forces after each time step are feasible for liquid noble and transition metals. This is possible with the use of Vanderbilt-type ''ultrasoft'' pseudopotentials and efficient conjugate-gradient techniques for the determination of the electronic ground state. Results for liquid copper and vanadium are presented.

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页码：13115 / 13118

页数：4

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