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Symmetric Molecular Dynamics.

Sam CoxAndrew D White
Published in: Journal of chemical theory and computation (2022)
We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric molecular dynamics.
Keyphrases
  • molecular dynamics
  • density functional theory
  • single cell
  • room temperature