Unified approach for molecular dynamics and density-functional theory.

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Summary

The approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems, and permits the application of density-functional theory to much larger systems than previously feasible.

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article
Published
1985-11-25
Cited by
8,140
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Keywords

Pseudopotential, Density functional theory, Molecular dynamics, Statistical physics, Range (aeronautics)

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