|CCL 13.06.19 Webinar: Free Ride Through Some Aspects of Density Functional Theory|
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To: chemistry-request at ccl.net
Date: Fri Jun 7 11:41:46 2013
Subject: 13.06.19 Webinar: Free Ride Through Some Aspects of Density Functional Theory
Presenter: Dr. Emil Proynov Time: 3:00 p.m. - 4:00 p.m. EDT Register for Webinar at: https://attendee.gotowebinar.com/register/3705150027300253952 Summary: Density functional theory (DFT) is a very useful, practical theory. It is also extremely interesting and intriguing, having certain logical subtleties that sometimes are hard to comprehend at once. The first part of this webinar will be devoted to some of these subtleties that have an impact on how one uses DFT in practice. Next, a brief overview of the extensive functional library in Q-Chem will be given along the Jacob's ladder, focusing in more detail on specific hyper-GGA type of functionals and on how one can use them to tackle effects of static correlation. Finally, if time allows, the problem of obtaining the true Kohn-Sham potential for functionals depending explicitly on the Kohn-Sham orbitals will be discussed. About the Presenter: Dr. Emil Proynov obtained his Ph.D of Chemistry from Bulgarian Academy of Sciences, Sofia, Bulgaria. His Ph.D thesis was in the field of theoretical chemistry. In 1991 he took a postdoctoral research position (at age of 38) in the theoretical laboratory of Professor Dennis Salahub at Montreal University. He remained in his group as a research fellow until the end of 1998. After that he worked as a research scientist for three years in Belgium for Solvay polyolefins, Inc., returning to Canada in the fall of 2001 to take a position as adjunct Professor of Chemistry at Ottawa University. In 2003 -2005, he joined the group of Professor Thakkar in Fredericton, Canada. In May 2005 he joined Q-Chem as a research Scientist. Dr. Proynov's expertise is mainly in the density functional theory area. He contributed to the development of one of the first 'meta-GGA' correlation functionals in 1994 (the 'Lap' functional). At Q-Chem he first worked on extending the code capabilities to handle pure and hybrid meta-GGA functionals that have both the Laplacian of the density and the kinetic energy density as variables. He then contributed to the efficient implementation in Q-Chem of several functionals of this type, among which are his own hybrid scheme B3tLap; the Becke-Roussel exchange (89) and correlation (94) functionals; the real-space correlation schemes B05 and mB05, and several others. He also contributed to the implementation of the non-empirical DFT method XDM for dispersion interactions and recently completed its extension to include three-body nonadditive terms. He is a co-author of 55 publications and has about 1610 citations.NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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