UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
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DOI：
10.1103/physrevlett.55.2471
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发表时间：
1985-01-01
影响因子：
8.6
通讯作者：
PARRINELLO, M
中科院分区：
文献类型：
--
作者：
CAR, R;PARRINELLO, M
我们提出了一个统一的方案，通过结合分子动力学和密度泛函理论，深刻地扩展了这两个概念的范围。我们的方法将分子动力学扩展到通常的对势近似之外，从而使共价键和金属系统的模拟成为可能。此外，它允许将密度泛函理论应用于比以前可行的更大的系统。通过在自洽赝势框架内计算晶体硅的一些静态和动态特性来证明这项新技术。
We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic properties of crystalline silicon within a self-consistent pseudopotential framework.