|CCL 13.11.06 13.11.06 Webinar: "Tune your range separated hybrid and breathe life into your orbital energies"|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Mon Oct 28 20:18:35 2013
Subject: 13.11.06 13.11.06 Webinar: "Tune your range separated hybrid and breathe life into your orbital energies"
Title: "Tune your range separated hybrid and breathe life into your orbital energies" Presenters: Prof. Roi Baer, Hebrew University of Jerusalem and Dr. Tamar Stein, Rice University When: Wed, Nov. 6, 2013, 1:00 PM - 2:00 PM EST Duration: 1 hour Registration: https://attendee.gotowebinar.com/register/4499889129582425345 Summary: Electron dynamics in e.g. photovoltaic, photosynthesis or molecular electronic systems is described using the concept of a quasiparticle (QP). A QP is the effective negative (positive) particle formed when a real electron is added to (or removed from) a system of electrons. The QP energies can be obtained by solving the Dyson equation, as done in the so-called GW method. In the first part of the talk we briefly discuss the issues to obtain the correct values of the QP energies. We also analyze the theoretical reasons that various DFT/TDDFT orbital energies are far removed from QP energies. The second half of the talk is more practical. We demonstrate using QCHEM how a first-principles tuning procedure of the range parameter in a range separated hybrid can bring the DFT orbital energies close to the QP energies. We also explain why such a procedure is crucial not only for insight but also for describing quantitatively the charge transfer dynamics in molecular complexes, light harvesting systems and molecular junctions. About the Presenters: Prof. Roi Baer obtained his Ph.D. from the Hebrew University of Jerusalem in 1996, and was a Postdoctoral fellow (with Prof. Martin Head-Gordon) at UC Berkeley from 1996 to 1998. Then he returned to Hebrew U where he is now a Professor at the Fritz Haber Center for Molecular Dynamics, Chaim Weizmann Institute of Chemistry. He is well known for his many contributions to the field of Theoretical Chemistry, especially the development of time-dependent density functional methods for studying charge transfer dynamics. Prof. Baer is an Associate Editor of Theoretical Chemistry Accounts, and also serves on the the editorial advisory committees for several other journals, including the Journal of Physical Chemistry and Annual Reviews of Physical Chemistry. Dr. Tamar Stein did his Ph.D. thesis with Prof. Baer, and is now a postdoctoral fellow at Rice University (with Prof. Gustavo Scuseria).NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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