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dc.contributor.author
Freixas Lemus, Victor Manuel
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dc.contributor.author
White, Alexander J.
dc.contributor.author
Nelson, Tammie
dc.contributor.author
Song, Huajing
dc.contributor.author
Makhov, Dmitry V.
dc.contributor.author
Shalashilin, Dmitrii
dc.contributor.author
Fernández Alberti, Sebastián
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dc.contributor.author
Tretiak, Sergei
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dc.date.available
2022-08-11T15:52:57Z
dc.date.issued
2021-03
dc.identifier.citation
Freixas Lemus, Victor Manuel; White, Alexander J.; Nelson, Tammie; Song, Huajing; Makhov, Dmitry V.; et al.; Nonadiabatic Excited-State Molecular dynamics methodologies: Comparison and convergence; American Chemical Society; Journal of Physical Chemistry Letters; 12; 11; 3-2021; 2970-2982
dc.identifier.uri
http://hdl.handle.net/11336/165210
dc.description.abstract
Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of nuclei to semiclassical and mixed quantum-classical approaches, were developed. These algorithms are then coupled to specific electronic structure techniques. Such diversity and lack of standardized implementation make it difficult to compare the performance of different methodologies when treating realistic systems. Here, we compare three popular methods for large chromophores: Ehrenfest, surface hopping, and multiconfigurational Ehrenfest with ab initio multiple cloning (MCE-AIMC). These approaches are implemented in the NEXMD software, which features a common computational chemistry model. The resulting comparisons reveal the method performance for population relaxation and coherent vibronic dynamics. Finally, we study the numerical convergence of MCE-AIMC algorithms by considering the number of trajectories, cloning thresholds, and Gaussian wavepacket width. Our results provide helpful reference data for selecting an optimal methodology for simulating excited-state molecular dynamics.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Nonadiabatic excited-state molecular dynamics
dc.subject
Conjugated molecules
dc.subject
QM/MM methods
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Nonadiabatic Excited-State Molecular dynamics methodologies: Comparison and convergence
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-08-09T17:44:25Z
dc.identifier.eissn
1948-7185
dc.journal.volume
12
dc.journal.number
11
dc.journal.pagination
2970-2982
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington
dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina
dc.description.fil
Fil: White, Alexander J.. Los Alamos National Laboratory; Estados Unidos
dc.description.fil
Fil: Nelson, Tammie. Los Alamos National Laboratory; Estados Unidos
dc.description.fil
Fil: Song, Huajing. Los Alamos National Laboratory; Estados Unidos
dc.description.fil
Fil: Makhov, Dmitry V.. University of Leeds; Reino Unido. University of Bristol; Reino Unido
dc.description.fil
Fil: Shalashilin, Dmitrii. University of Leeds; Reino Unido
dc.description.fil
Fil: Fernández Alberti, Sebastián. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Quilmes; Argentina
dc.description.fil
Fil: Tretiak, Sergei. Los Alamos National Laboratory; Estados Unidos
dc.journal.title
Journal of Physical Chemistry Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpclett.1c00266
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpclett.1c00266
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