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    NEXMD v2.0 Software package for nonadiabatic excited state molecular dynamics simulations
    (American Chemical Society, 2023-07-28) Freixas, Victor M.; Malone, Walter; Li, Xinyang; Song, Huajing; Negrin Yuvero, Hassiel; Pérez Castillo, Royle; White, Alexander; Gibson, Tammie R.; Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Zhang, Yu; Fedik, Nikita; Kulichenko, Maksim; Messerly, Richard; Mohanam, Luke Nambi; Sharifzadeh, Sahar; Bastida, Adolfo; Mukamel, Shaul; Fernández Alberti, Sebastián; Química Física
    We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2.0 incorporates new implementations of two hybrid quantum-classical dynamics methods, namely, Ehrenfest dynamics (EHR) and the AbInitio Multiple Cloning sampling technique for Multiconfigurational Ehrenfest quantum dynamics (MCE-AIMC or simply AIMC), which are alternative options to the previously implemented trajectory surface hopping (TSH) method. To illustrate these methodologies, we outline a direct comparison of these three hybrid quantum-classical dynamics methods as implemented in the same NEXMD framework, discussing their weaknesses and strengths, using the modeled photodynamics of a polyphenylene ethylene dendrimer building block as a representative example. We also describe the expanded normal-mode analysis and constraints for both the ground and excited states, newly implemented in the NEXMD v2.0 framework, which allow for a deeper analysis of the main vibrational motions involved in vibronic dynamics. Overall, NEXMD v2.0 expands the range of applications of NEXMD to a larger variety of multichromophore organic molecules and photophysical processes involving quantum coherences and persistent couplings between electronic excited states and nuclear velocity