LE DEPARTEMENT DE CHIMIE PHYSIQUE le MARDI 8 ...

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Département de Chimie Physique, Sciences II, 30 quai E.-Ansermet 30 – 1211 Genève 4 / Tél 022 379 68 04. Genève, le 19 septembre 2011/sj.
Genève, le 19 septembre 2011/sj

LE DEPARTEMENT DE CHIMIE PHYSIQUE a le plaisir de vous inviter à la

CONFERENCE intitulée

MODELING EXCITED STATES : CHALLENGES AND SOLUTIONS

donnée par

Prof. David J. TOZER Department of Chemistry DURHAM UNIVERSITY, UK

le MARDI 8 NOVEMBRE 2011 à 16h30

SALLE 1S081 Sciences III 30 quai Ernest-Ansermet ou 4 bld d’Yvoy

Responsable : Dr. T. WESOLOWSKI

Département de Chimie Physique, Sciences II, 30 quai E.-Ansermet 30 – 1211 Genève 4 / Tél 022 379 68 04

MODELING EXCITED STATES: CHALLENGES AND SOLUTIONS David J Tozer Department of Chemistry, Durham University, South Road, Durham, DH1 3LE UK E-mail: [email protected] Time-dependent density functional theory (TDDFT) [1] has become an extremely important tool for the study of electronic excited states of molecules. The method is now widely used by both experimental and theoretical research groups, in areas such as organic electronics, photonics, bioimaging, non-linear optics etc. In many cases, however, the utility of the method is limited due to the famous ‘chargetransfer problem’ of approximate TDDFT [2,3]. In this lecture, we shall demonstrate how charge-transfer problems can be predicted from an elementary and qualitative consideration [4] of the orbitals involved in the excitation and that the problems can be largely eliminated using a new class of DFT approximation [5]. Illustrative examples will be provided, including twisted intramolecular charge transfer in the dual-fluorescent DMABN molecule [6] and excited state intramolecular proton transfer in the fluorescent yellow pigment, PY101 [7]. We shall also highlight [8] an unrelated and unexpected failure of these new DFT approximations in the description of triplet excited states, which are of key technological importance in the design of light emitting devices. We shall illustrate how such problems can be easily identified and largely eliminated.

[1] [2] [3] [4] [5] [6] [7] [8]

MAL Marques and EKU Gross, Annu. Rev. Phys. Chem. 55 (2004) 427. A Dreuw, JL Weisman, M Head-Gordon, J. Chem. Phys. 119 (2003) 2943. DJ Tozer, J. Chem. Phys. 119 (2003) 12697. MJG Peach, P Benfield, T Helgaker, DJ Tozer, J. Chem. Phys. 128 (2008) 044118. T Yanai, DP Tew, NC Handy, Chem. Phys. Lett. 393 (2004) 51. P Wiggins, JAG Williams, DJ Tozer, J. Chem. Phys. 131 (2009) 091101. J Pl¨otner, A Dreuw, DJ Tozer, J. Chem. Theory Comput. 6 (2010) 2315. MJG Peach, M Williamson, DJ Tozer, Submitted to J. Chem. Theory Comput. (2011)