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).

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