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• Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

  Publikacja

  • V. Vitale
  • J. Dziedzic
  • A. Albaugh
  • A. Niklasson
  • T. Head-Gordon
  • C. Skylaris

  - JOURNAL OF CHEMICAL PHYSICS - Rok 2017

  Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...

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• Sappati, Subrahmanyam Ph. D

  Osoby

  Tenure track faculty position at Gdansk University of Technology, Gdansk, Poland.