基态
从头算
开壳
电子结构
量子
材料科学
钒
分子动力学
过渡金属
原子物理学
凝聚态物理
物理
量子力学
化学
生物化学
催化作用
冶金
作者
Georg Kresse,J. Häfner
出处
期刊:Physical review
日期:1993-11-01
卷期号:48 (17): 13115-13118
被引量:6592
标识
DOI:10.1103/physrevb.48.13115
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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