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Up Directory CCL 13.06.19 Webinar: Free Ride Through Some Aspects of Density Functional Theory
From: chemistry-request at ccl.net
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.
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