Second generation Car–Parrinello molecular dynamics

  title={Second generation Car–Parrinello molecular dynamics},
  author={Thomas D. K{\"u}hne},
  journal={Wiley Interdisciplinary Reviews: Computational Molecular Science},
  • T. Kühne
  • Published 2014
  • Physics, Computer Science
  • Wiley Interdisciplinary Reviews: Computational Molecular Science
Computer simulation methods, such as Monte Carlo or molecular dynamics, are very powerful theoretical techniques to provide detailed and essentially exact informations on rather complex classical many‐body problems. With the advent of ab initio molecular dynamics (AIMD), where finite‐temperature dynamical trajectories are generated using interatomic forces which are calculated on the fly using accurate electronic structure calculations, the scope of computational research has been greatly… Expand
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