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NEXMD v2.0 Software package for nonadiabatic excited state molecular dynamics simulations

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dc.archivorevisadoTretiak, Sergei
dc.contributor.authorFreixas, Victor M.
dc.contributor.authorMalone, Walter
dc.contributor.authorLi, Xinyang
dc.contributor.authorSong, Huajing
dc.contributor.authorNegrin Yuvero, Hassiel
dc.contributor.authorPérez Castillo, Royle
dc.contributor.authorWhite, Alexander
dc.contributor.authorGibson, Tammie R.
dc.contributor.authorMakhov, Dmitry V.
dc.contributor.authorShalashilin, Dmitrii V.
dc.contributor.authorZhang, Yu
dc.contributor.authorFedik, Nikita
dc.contributor.authorKulichenko, Maksim
dc.contributor.authorMesserly, Richard
dc.contributor.authorMohanam, Luke Nambi
dc.contributor.authorSharifzadeh, Sahar
dc.contributor.authorBastida, Adolfo
dc.contributor.authorMukamel, Shaul
dc.contributor.authorFernández Alberti, Sebastián
dc.contributor.departmentQuímica Física
dc.date.accessioned2024-11-22T12:18:10Z
dc.date.available2024-11-22T12:18:10Z
dc.date.issued2023-07-28
dc.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
dc.description.abstractWe 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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dc.format.extent13
dc.identifier.citationJournal of Chemical Theory and Computation, 2023, Vol. 19, N. 16, pp. 5356–5368
dc.identifier.doihttps://doi.org/10.1021/acs.jctc.3c00583
dc.identifier.issnPrint: 1549-9618
dc.identifier.issnElectronic: 1549-9626
dc.identifier.urihttp://hdl.handle.net/10201/146613
dc.languageenges
dc.publisherAmerican Chemical Society
dc.relationS.T. and V.M.F. acknowledges support from the U.S. DOE, Office of Science, Office of Basic Energy Sciences under Triad National Security, LLC (“Triad”) contract grant # 89233218CNA000001 (FWP: LANLE3T1). This work was performed in part at the Center for Integrated Nanotechnology (CINT) at the Los Alamos National Laboratory (LANL), a U.S. DOE and Office of Basic Energy Sciences user facility. This research used resources provided by the LANL Institutional Computing Program. Y.Z. and T.G. acknowledges the support from the Laboratory Directed Research and Development (LDRD) program of LANL. S.F.-A. and H.N.-Y. acknowledge the support of CONICET, UNQ, and ANPCyT (PICT 2018-02360). The work was supported by the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. DOE through Award DE-SC0022225. S.M. also acknowledges the Hagler Institute for Advanced Study at Texas A&M University, from which he is a fellow. L.N.M. and S.S. acknowledge the support from the National Science Foundation (NSF) under grant no. DMR-1847774 and from the Center for Complex and Active Materials at the University of California, Irvine (DMR-2011967). D.M. and D.S. acknowledge the support from EPSRC grant EP/P021123/1.es
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acs.jctc.3c00583
dc.rights.accessRightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectAlgorithms
dc.subjectComputational chemistry
dc.subjectExcited states
dc.subjectMolecular dynamics
dc.subjectMolecular dynamics simulations
dc.titleNEXMD v2.0 Software package for nonadiabatic excited state molecular dynamics simulationses
dc.typeinfo:eu-repo/semantics/articlees
dspace.entity.typePublicationes
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