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Unified Approach for Molecular Dynamics and Density-Functional Theory
Phys. Rev. Lett. 55, 2471 – Published 25 November, 1985
DOI: https://doi.org/10.1103/PhysRevLett.55.2471
Abstract
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.
Comments & Replies
Molecular Dynamics and ab initio Total Energy Calculations
Phys. Rev. Lett. 56, 2656 (1986)
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