title: 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.
abstract: 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.
authors.affiliation: Université Grenoble Alpes, INAC-SP2M, L_Sim, F-38000 Grenoble, France.|CEA, INAC-SP2M, L_Sim, F-38000 Grenoble, France.
authors.forename: Laura E
authors.initials: LE
authors.lastname: Ratcliff
authors.affiliation: Laboratory for Chemistry of Novel Materials, University of Mons , Place du Parc 20, B-7000 Mons, Belgium.|The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste, Italy.
authors.forename: Luca
authors.initials: L
authors.lastname: Grisanti
authors.affiliation: Université Grenoble Alpes, INAC-SP2M, L_Sim, F-38000 Grenoble, France.|CEA, INAC-SP2M, L_Sim, F-38000 Grenoble, France.
authors.forename: Luigi
authors.initials: L
authors.lastname: Genovese
authors.affiliation: Université Grenoble Alpes, INAC-SP2M, L_Sim, F-38000 Grenoble, France.|CEA, INAC-SP2M, L_Sim, F-38000 Grenoble, France.
authors.forename: Thierry
authors.initials: T
authors.lastname: Deutsch
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Tobias
authors.initials: T
authors.lastname: Neumann
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Denis
authors.initials: D
authors.lastname: Danilov
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Wenzel
authors.affiliation: Laboratory for Chemistry of Novel Materials, University of Mons , Place du Parc 20, B-7000 Mons, Belgium.
authors.forename: David
authors.initials: D
authors.lastname: Beljonne
authors.affiliation: Laboratory for Chemistry of Novel Materials, University of Mons , Place du Parc 20, B-7000 Mons, Belgium.
authors.forename: Jérôme
authors.initials: J
authors.lastname: Cornil