The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems.

By Alexey V. Akimov, Oleg V. Prezhdo. Journal of Chemical Theory and Computation, 2013

666 citations recorded by the source corpus.

View Paper: https://www.semanticscholar.org/paper/0e5f3d48aa6977f3cd68bae234300b840305d1c2

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Citations in the corpus

• Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems (2019, methodology): “The NACs are calculated in a finite difference method.61,62 With the coefficients cj(t) and the NACs, hopping probabilities between the adiabatic KS states according to Tully's fewest-switches algorithm can be obtained as41: Pj!k t,Δtð Þ = 2ℜ c*j ckdjk h i Δt c*j cj ð4Þ Further, the probabilities ar”