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- W2046001409 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." @default.
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- W2046001409 title "Unified Approach for Molecular Dynamics and Density-Functional Theory" @default.
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- W2046001409 doi "https://doi.org/10.1103/physrevlett.55.2471" @default.
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