Impact of the core on the inter-branch exciton exchange in dendrimers

Bonilla, Valeria; Lemus, Victor Manuel Freixas; Fernández-Alberti, Sebastián; Galindo, Johan F.

doi:10.1039/d2cp06009d

Cited by 3 publications

(1 citation statement)

References 57 publications

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“…The latter provides a fast and sufficiently accurate description of the excited state manifold for molecules in the range of one-three hundred atoms and including up to a few dozen excited states. Furthermore, analytical routines allow on-the-fly calculation of excited states nonadiabatic couplings , and gradients. − The combination of these features has allowed the application of NEXMD to study a broad range of materials including polymers, − dendrimers, ,− nanorings and nanobelts, − light harvesting complexes, ,, and energetic materials. − …”

Section: Introductionmentioning

confidence: 99%

NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Freixas

Malone

et al. 2023

J. Chem. Theory Comput.

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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 Ab-Initio 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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