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  Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems

Jornet-Somoza, J., & Lebedeva, I. (2019). Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems. Journal of Chemical Theory and Computation, 15(6), 3743-3754. doi:10.1021/acs.jctc.9b00209.

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ct9b00209_si_001.pdf (Supplementary material), 4MB
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Section S1: Computational details including extended description of the computational details used to obtain the ab initio results. Section S2: Damping factor effect on peak broadening and analytical derivation on the broadening of the absorption spectrum peaks due to the introduction of a Gaussian damping function on the short-time Fourier transform. Sections S3 and S4: Figures and tables that support the main text results.
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https://dx.doi.org/10.1021/acs.jctc.9b00209 (Publisher version)
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 Creators:
Jornet-Somoza, J.1, 2, Author              
Lebedeva, I.1, Author
Affiliations:
1Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Department of Materials Physics, University of theBasque Country, CFM CSIC-UPV/EHU-MPC and DIPC, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 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 absorption spectrum. In 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 π-stacked dimers, and finally map the exciton coupling for a 14 benzaldehyde cluster.

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Language(s): eng - English
 Dates: 2019-03-012019-05-152019-06-11
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.9b00209
 Degree: -

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Project name : 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.
Grant ID : 646259
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
Project name : 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.
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: 12 Volume / Issue: 15 (6) Sequence Number: - Start / End Page: 3743 - 3754 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832