|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 ccl.net
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 Registration: https://attendee.gotowebinar.com/register/8278166220471130112 Summary: 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 functional. 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.NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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