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The Verlet method is still widely used to integrate the equations of motionin ab initio molecular dynamics simulations. We show that the stability limitof the Verlet method may be significantly increased by setting an upper limiton the kinetic energy of each atom with only a small loss in accuracy. Thevalidity of this approach is demonstrated for molten lithium fluoride.

Stabilization of Ab Initio Molecular Dynamics Simulations at Large Time Steps