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- W2624866048 abstract "The difference of the value of observables for the time-independent Schrodinger equation, with matrix valued potentials, and the values of observables for ab initio Born-Oppenheimer molecular dynamics, of the ground state, depends on the probability to be in excited states. We present a method to determine the probability to be in excited states from Landau-Zener like dynamic transition probabilities, based on Ehrenfest molecular dynamics and stability analysis of a perturbed eigenvalue problem. A perturbation pE , in the dynamic transition probability for a time-dependent Schrodinger WKB-transport equation, yields through resonances a larger probability of the orderO(p 1/2 E ) to be in an excited state for the time-independent Schrodinger equation, in the presence of crossing or nearly crossing electron potential surfaces. The stability analysis uses Egorov’s theorem and shows that the approximation error for observables is O(M−γ/2 + p 1/2 E ) for large nuclei-electron mass ratio M , provided the molecular dynamics has an ergodic limit which can be approximated with time averages over the period T and convergence rate O(T−γ), for some γ > 0. Numerical simulations verify that the transition probability pE can be determined from Ehrenfest molecular dynamics simulations." @default.
- W2624866048 created "2017-06-23" @default.
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- W2624866048 date "2013-05-15" @default.
- W2624866048 modified "2023-09-27" @default.
- W2624866048 title "How accurate is Born-Oppenheimer molecular dynamics for crossings of potential surfaces ?" @default.
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