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Up Directory CCL 13.04.24 Webinar: "An Overview of the Minnesota Exchange-Correlation Functionals for DFT Calculations with Q-Chem"
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To: chemistry-request at
Date: Mon Apr 15 14:16:25 2013
Subject: 13.04.24 Webinar: "An Overview of the Minnesota Exchange-Correlation Functionals for DFT Calculations with Q-Chem"
Title: "An Overview of the Minnesota Exchange-Correlation Functionals for 
DFT Calculations with Q-Chem"
Presenter: Dr. Roberto Peverati, of University of California at Berkeley
When: Wed, April 24, 2013, 4:00 PM - 5:00 PM EDT
Duration: 1 hour

Kohn-Sham density functional theory is, in principle, an exact formulation 
of quantum mechanical electronic structure theory, but in practice we have 
to rely on approximate exchange-correlation (xc) functionals. One of the 
objectives of the work of Prof. Truhlar at the University of Minnesota has 
been to design an xc functional with broad accuracy across as wide an 
expanse of chemistry and physics as possible, leading, as a long-range 
goal, to a functional with good accuracy for all problems, i.e., a universal 

Several meta functionals developed in Minnesota in 2005 and later have been 
given names of the form Myz or Myz-suffix, where yz denotes the year 20yz, 
and M denotes Minnesota or meta. These functionals are all parameterized 
against a broad range of chemical data. The success (or lack of success) of 
a given one of these functionals depends on the design of (or choice of) an 
appropriate functional form as well as the parametrization strategy (what 
data to use, how to weight the various items of data, and how to optimize 
linear and nonlinear). The main focus of this webinar will be to give a 
perspective on the available Minnesota functionals (M05, M05-2X, M06, 
M06-2X, M06-HF, M06-L, M08-HX, M08-SO, M11, M11-L) in Q-Chem, with 
particular emphasis on the most recent 2011 generation.

Presenter: Dr. Roberto Peverati
Dr. Roberto Peverati develops and applies new quantum chemistry methods. 
He obtained his B.S. and M.S. degrees from the University of Genova, 
Italy. From 2006 to 2010, he studied for his Ph.D. degree with 
Prof. Kim Baldridge at the University of Zurich, Switzerland, and 
worked on continuum solvation models and density functionals. From 2010 
to 2012, he was a post-doctoral fellow with Prof. Don Truhlar at the 
University of Minnesota, where he successfully developed M11 and M11-L 
functionals (which will be discussed in this webinar). In 2012, he moved 
to the University of California at Berkeley to work with 
Prof. Martin Head-Gordon, where his current focus is on double-hybrid 
density functionals.
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