Unified approach for molecular dynamics and density-functional theory.

  title={Unified approach for molecular dynamics and density-functional theory.},
  author={Car and Parrinello},
  journal={Physical review letters},
  volume={55 22},
  • Car, Parrinello
  • Published 1985
  • Physics, Materials Science, Medicine
  • Physical review letters
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… Expand
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