Unified approach for molecular dynamics and density-functional theory

Roberto Car, M. Parrinello

Research output: Contribution to journalArticlepeer-review

9686 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)2471-2474
Number of pages4
JournalPhysical review letters
Issue number22
StatePublished - 1985

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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