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• W2895596273 abstract "The outcomes of nonadiabatic molecular dynamics (NA-MD) calculations are modulated by the parameters entering the time-dependent Schrödinger equation (TD-SE). The adiabatic states are commonly used as the basis in which the TD-SE is integrated. However, the phase inconsistencies of such states along the nuclear trajectories obtained in NA-MD simulations may render the wave function and other relevant properties ill-behaving, adversely affecting the dynamics. This work illustrates the consequence of adiabatic state phase inconsistencies in nonadiabatic Ehrenfest dynamics. A simple phase-correction approach is proposed and is demonstrated to alter the dynamics to make it consistent with the reference calculations done in the phase-consistent diabatic representation." @default.
• W2895596273 created "2018-10-12" @default.
• W2895596273 creator A5083739979 @default.
• W2895596273 date "2018-10-04" @default.
• W2895596273 modified "2023-10-16" @default.
• W2895596273 title "A Simple Phase Correction Makes a Big Difference in Nonadiabatic Molecular Dynamics" @default.
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• W2895596273 doi "https://doi.org/10.1021/acs.jpclett.8b02826" @default.
• W2895596273 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30286602" @default.
• W2895596273 hasPublicationYear "2018" @default.
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