dc.contributor.author | Jornet Somoza, Joaquim | |
dc.contributor.author | Lebedeva, Irina V. | |
dc.date.accessioned | 2020-01-31T08:55:50Z | |
dc.date.available | 2020-01-31T08:55:50Z | |
dc.date.issued | 2019-06 | |
dc.identifier.citation | Journal Of Chemical Theory And Computation 15(6) : 3743-3754 (2019) | es_ES |
dc.identifier.issn | 1549-9618 | |
dc.identifier.issn | 1549-9626 | |
dc.identifier.uri | http://hdl.handle.net/10810/39749 | |
dc.description.abstract | Photoactive systems are characterized by their capacity to absorb the energy of light and transform it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems. Linear-Response Time-Dependent Density Functional (LR-TDDFT) is commonly used to identify excitation energies and transition properties by solving the well-known Casida's equation for single molecules. However, in practice, LR-TDDFT presents some disadvantages when dealing with multichromophore systems due to the increasing size of the electron hole pairwise basis required for accurate evaluation of the this work, we extend our local density decomposition method that enables us to disentangle individual contributions into the absorption spectrum to computation of exciton dynamic properties, such as exciton coupling parameters. We derive an analytical expression for the transition density from Real-Time Propagation TDDFT (P-TDDFT) based on Linear Response theorems. We demonstrate the validity of our method to determine transition dipole moments, transition densities, and exciton coupling for systems of increasing complexity. We start from the isolated benzaldehyde molecule, perform a distance analysis for pi-stacked dimers, and finally map the exciton coupling for a 14 benzaldehyde cluster. | es_ES |
dc.description.sponsorship | J.J.-S. and I.L. are grateful for the European Research Council (ERC-2010-AdG-267374), Spanish Grant FIS2016-79464-P, and Grupos Consolidados (IT578-13) and EU-H2020 project "MOSTOPHOS" (n. 646259) for financial support. J.J.-S. is grateful for the Spanish Grant IJCI-2014-22204 and H2020-EINFRA-5-2015 project "NOMAD" (n. 676580) and the funding from the European Union Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 795246-StrongLights. The authors gratefully thank Prof. Angel Rubio for his comments and support. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/646259 | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/676580 | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/795246-StrongLights | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | functional theory | es_ES |
dc.subject | energy-transfer | es_ES |
dc.subject | strategies | es_ES |
dc.subject | spectra | es_ES |
dc.subject | octopus | es_ES |
dc.subject | tool | es_ES |
dc.title | Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | This is an open access article published under a Creative Commons Attribution (CC-BY)
License, which permits unrestricted use, distribution and reproduction in any medium,
provided the author and source are cited. | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jctc.9b00209 | es_ES |
dc.identifier.doi | 10.1021/acs.jctc.9b00209 | |
dc.contributor.funder | European Commission | |
dc.departamentoes | Física de materiales | es_ES |
dc.departamentoeu | Materialen fisika | es_ES |