Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods
| العنوان: | Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods |
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| المؤلفون: | Luca Grisanti, Tobias Neumann, Laura E. Ratcliff, Jérôme Cornil, Wolfgang Wenzel, Denis Danilov, Thierry Deutsch, David Beljonne, Luigi Genovese |
| المساهمون: | Laboratory of Atomistic Simulation (LSIM ), Modélisation et Exploration des Matériaux (MEM), Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Laboratory for Chemistry of Novel Materials, Université de Mons (UMons), Karlsruhe Nano Micro Facility, ANR-08-COSI-0015,SAMSON,Système Adaptatif pour la Modélisation et la Simulation d'Objets Nanoscopiques(2008), ANR-10-COSI-0005,NEWCASTLE,Calcul de Structure électronique à Très Large Échelle :Ondelettes et ordre N pour le passage à l'échelle des méthodes ab initio(2010), European Project: 261594,EC:FP7:INFRA,FP7-INFRASTRUCTURES-2010-2,MMM@HPC(2010), European Project: 283493,EC:FP7:INFRA,FP7-INFRASTRUCTURES-2011-2,PRACE-2IP(2011), Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA) |
| المصدر: | Journal of chemical theory and computation, 11, 2077-2086 Journal of Chemical Theory and Computation Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (5), pp.2077-2086. ⟨10.1021/acs.jctc.5b00057⟩ Journal of Chemical Theory and Computation, 2015, 11 (5), pp.2077-2086. ⟨10.1021/acs.jctc.5b00057⟩ |
| سنة النشر: | 2015 |
| مصطلحات موضوعية: | Theoretical computer science, Computer science, Supramolecular chemistry, Transport, Electron-Transfer, 02 engineering and technology, Organic Semiconductors, 01 natural sciences, Clusters, Electron transfer, Wavelet, 0103 physical sciences, Statistical physics, Physical and Theoretical Chemistry, NATURAL sciences & mathematics, Global optimization, Basis set, [PHYS]Physics [physics], Light-Emitting Devices, Global Optimization, 010304 chemical physics, Glasses, Charge (physics), 021001 nanoscience & nanotechnology, Computer Science Applications, Organic semiconductor, DFT, charge transport, Density functional theory, ddc:500, 0210 nano-technology |
| الوصف: | International audience; A fast and accurate scheme has been developed to evaluate two key molecular parameters (on-site energies and transfer integrals) that govern charge transport in organic supramolecular architecture devices. The scheme is based on a constrained density functional theory (CDFT) approach implemented in the linear-scaling BigDFT code that exploits a wavelet basis set. The method has been applied to model disordered structures generated by force-field simulations. The role of the environment on the transport parameters has been taken into account by building large clusters around the active molecules involved in the charge transfer. |
| وصف الملف: | application/pdf |
| تدمد: | 1549-9626 1549-9618 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c2a8f8128ebe8416237677abf67e7b4Test https://pubmed.ncbi.nlm.nih.gov/26574411Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....7c2a8f8128ebe8416237677abf67e7b4 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 15499626 15499618 |
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