Adiabatic motion and statistical mechanics via mass zero constrained dynamics

10 Jan 2020 Bonella Sara Coretti Alessandro Vuilleumier Rodolphe Ciccotti Giovanni

In recent work [Coretti et al., The Journal of Chemical Physics, 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving adiabatically separated dynamical variables, employs constrained molecular dynamics to strictly enforce the condition that the force on the fast degrees of freedom, modeled as having zero mass, is null at each time step... (read more)

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  • STATISTICAL MECHANICS
  • COMPUTATIONAL PHYSICS