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• W2034539882 abstract "In this work, we present a complete derivation of the NonAdiabatic Bohmian DYnamics (NABDY) equations of motion. This approach naturally emerges from a transformation of the molecular time-dependent Schrödinger equation in the adiabatic representation of the electronic states. The numerical implementation of the method is discussed while simple nonadiabatic models are employed to address the accuracy of NABDY and to reveal its ability to capture nuclear quantum effects that are missed in trajectory surface hopping (TSH) due to the independent trajectory approximation. A careful comparison of the correlated, NABDY, and the uncorrelated, TSH, propagation is also given together with a description of the main approximations and assumptions underlying the derivation of a nonadiabatic molecular dynamics scheme based on classical trajectories." @default.
• W2034539882 created "2016-06-24" @default.
• W2034539882 creator A5001223912 @default.
• W2034539882 creator A5085817833 @default.
• W2034539882 date "2013-05-14" @default.
• W2034539882 modified "2023-10-16" @default.
• W2034539882 title "On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping" @default.
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• W2034539882 doi "https://doi.org/10.1063/1.4803835" @default.
• W2034539882 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23676034" @default.
• W2034539882 hasPublicationYear "2013" @default.
• W2034539882 type Work @default.
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