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.
Keywords
PseudopotentialDensity functional theoryMolecular dynamicsStatistical physicsRange (aeronautics)Functional theoryPhysicsComputer scienceMaterials scienceQuantum mechanics
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Publication Info
- Year
- 1985
- Type
- article
- Volume
- 55
- Issue
- 22
- Pages
- 2471-2474
- Citations
- 10511
- Access
- Closed
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Cite This
Roberto Car,
Michele Parrinello
(1985).
Unified Approach for Molecular Dynamics and Density-Functional Theory.
Physical Review Letters
, 55
(22)
, 2471-2474.
https://doi.org/10.1103/physrevlett.55.2471
Identifiers
- DOI
- 10.1103/physrevlett.55.2471