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.
- Type
- article
- Published
- 1985-11-25
- Cited by
- 8,140
- References
- 0
- Access
- Open access
- OpenAlex
- https://openalex.org/W2046001409
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:32861139
Keywords
Pseudopotential, Density functional theory, Molecular dynamics, Statistical physics, Range (aeronautics)
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