Publication: NEXMD v2.0 Software package for nonadiabatic excited state molecular dynamics simulations
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Date
2023-07-28
Authors
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
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Publisher
American Chemical Society
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DOI
https://doi.org/10.1021/acs.jctc.3c00583
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info:eu-repo/semantics/article
Description
© 2023 American Chemical Society. This document is the Published version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.3c00583
Abstract
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
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Citation
Journal of Chemical Theory and Computation, 2023, Vol. 19, N. 16, pp. 5356–5368
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