Car-Xxxxxxxxxx Molecular Dynamics Sample Clauses

Car-Xxxxxxxxxx Molecular Dynamics. The main idea of this approach [18] is the treatment of the electronic degrees of freedom, the KS orbitals ψi, as fictitious classical dynamical variables, taking advantage of the time scale separation between the fast electronic and slow nuclear motion to avoid energy exchange between them. The Car-Xxxxxxxxxx Lagrangian contains the nuclear kinetic energy, the fictitious electronic kinetic energy and the potential energy N 1 • 2 1 n • 2 LCP = ∑ 2 MI R I + 2 μ∑∫ψi (r) dr I =1 i =1 − E [ψ , R ]+ ∑Λ (ψ ψ −δ ) (2.29) υ i ij i j ij i =1, j =1
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