A variational approach to coarse graining of equilibrium and non-equilibrium atomistic description at finite temperature

@inproceedings{Kulkarnia2008AVA,
  title={A variational approach to coarse graining of equilibrium and non-equilibrium atomistic description at finite temperature},
  author={Yashashree Kulkarnia and Jaroslaw Knapb and Michael Ortiza},
  year={2008}
}
  • Yashashree Kulkarnia, Jaroslaw Knapb, Michael Ortiza
  • Published 2008
The aim of this paper is the development of equilibrium and non-equilibrium extensions of the quasicontinuum (QC) method. We first use variational mean-field theory and the maximum-entropy (max-ent) formalism for deriving approximate probability distribution and partition functions for the system. The resulting probability distribution depends locally on atomic temperatures defined for every atom and the corresponding thermodynamic potentials are explicit and local in nature. The method… CONTINUE READING
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