Dresden 2014 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 66: Focus Session: Frontiers of Electronic Structure Theory - Non-Equilibrium Phenomena at the Nano-Scale IV (organized by O)
TT 66.6: Vortrag
Mittwoch, 2. April 2014, 12:00–12:15, TRE Ma
Charge-transfer excitations in organic systems from many-body perturbation theory — •Xavier Blase1, Carina Faber1,2, Paul Boulanger1, Claudio Attaccalite1, and Ivan Duchemin2 — 1Institut Néel, CNRS and UJF, Grenoble, France — 2L_SIM/INAC, CEA, Grenoble, France
Charge-transfer excitations in organic systems lies at the heart of a large variety of physical phenomena, from photosynthesis to photovoltaics, photocatalysis or DNA denaturation. From a theoretical point of view, such nonlocal excitations are well known to lead to difficulties within the TDDFT framework, leading to the development of range-separated hybrids. We present here the merits of the Bethe-Salpeter formalism and demonstrate its ability to reproduce *cold* and *hot* Frenkel or charge-transfer excitations with remarkable accuracy [1-3]. Our calculations are based on a recent Gaussian basis implementation of the GW and Bethe-Salpeter formalism, the Fiesta initiative [1-4], allowing all-electron or pseudopotential excited states calculations for systems comprising several hundred atoms. Recent developments towards discrete and continuous embedding techniques within the many-body perturbation framework will be presented.
References: [1] C. Faber, I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. B, 86, 155315 (2012). [2] I. Duchemin, T. Deutsch, X. Blase, Phys. Rev. Lett. 109, 167801 (2012). [3] I. Duchemin and X. Blase, Phys. Rev. B 87, 245412 (2013). [4] X. Blase, C. Attaccalite, V. Olevano, Phys. Rev. B 83, 115103 (2011).