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Nonadiabatic dynamics: The SHARC approach

We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface hopping method, SHARC allows simulating the full‐dimensional dynamics of molecules including any type of coupling terms beyond...

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Detalles Bibliográficos
Autores principales: Mai, Sebastian, Marquetand, Philipp, González, Leticia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Wiley Periodicals, Inc. 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6220962/
https://www.ncbi.nlm.nih.gov/pubmed/30450129
http://dx.doi.org/10.1002/wcms.1370
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author Mai, Sebastian
Marquetand, Philipp
González, Leticia
author_facet Mai, Sebastian
Marquetand, Philipp
González, Leticia
author_sort Mai, Sebastian
collection PubMed
description We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface hopping method, SHARC allows simulating the full‐dimensional dynamics of molecules including any type of coupling terms beyond nonadiabatic couplings. Examples of these arbitrary couplings include spin–orbit couplings or dipole moment–laser field couplings, such that SHARC can describe ultrafast internal conversion, intersystem crossing, and radiative processes. The key step of the SHARC approach consists of a diagonalization of the Hamiltonian including these couplings, such that the nuclear dynamics is carried out on potential energy surfaces including the effects of the couplings—this is critical in any applications considering, for example, transition metal complexes or strong laser fields. We also give an overview over the new SHARC2.0 dynamics software package, released under the GNU General Public License, which implements the SHARC approach and several analysis tools. The review closes with a brief survey of applications where SHARC was employed to study the nonadiabatic dynamics of a wide range of molecular systems. Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics. Software > Simulation Methods. Software > Quantum Chemistry.
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spelling pubmed-62209622018-11-15 Nonadiabatic dynamics: The SHARC approach Mai, Sebastian Marquetand, Philipp González, Leticia Wiley Interdiscip Rev Comput Mol Sci Advanced Reviews We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface hopping method, SHARC allows simulating the full‐dimensional dynamics of molecules including any type of coupling terms beyond nonadiabatic couplings. Examples of these arbitrary couplings include spin–orbit couplings or dipole moment–laser field couplings, such that SHARC can describe ultrafast internal conversion, intersystem crossing, and radiative processes. The key step of the SHARC approach consists of a diagonalization of the Hamiltonian including these couplings, such that the nuclear dynamics is carried out on potential energy surfaces including the effects of the couplings—this is critical in any applications considering, for example, transition metal complexes or strong laser fields. We also give an overview over the new SHARC2.0 dynamics software package, released under the GNU General Public License, which implements the SHARC approach and several analysis tools. The review closes with a brief survey of applications where SHARC was employed to study the nonadiabatic dynamics of a wide range of molecular systems. Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics. Software > Simulation Methods. Software > Quantum Chemistry. Wiley Periodicals, Inc. 2018-05-09 2018 /pmc/articles/PMC6220962/ /pubmed/30450129 http://dx.doi.org/10.1002/wcms.1370 Text en © 2018 The Authors. WIREs Computational Molecular Science published by Wiley Periodicals, Inc. This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Advanced Reviews
Mai, Sebastian
Marquetand, Philipp
González, Leticia
Nonadiabatic dynamics: The SHARC approach
title Nonadiabatic dynamics: The SHARC approach
title_full Nonadiabatic dynamics: The SHARC approach
title_fullStr Nonadiabatic dynamics: The SHARC approach
title_full_unstemmed Nonadiabatic dynamics: The SHARC approach
title_short Nonadiabatic dynamics: The SHARC approach
title_sort nonadiabatic dynamics: the sharc approach
topic Advanced Reviews
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6220962/
https://www.ncbi.nlm.nih.gov/pubmed/30450129
http://dx.doi.org/10.1002/wcms.1370
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