From: chemistry-request at
To: chemistry-request at
Date: Wed Feb 25 15:40:03 2015
Subject: 15.03.05 Webinar presented by Prof. M. Head-Gordon, "Combinatorial design of new density functionals using a 'survival of the most transferable' approach"
Time:  1pm - 2pm EST 

The accuracy and efficiency of large-scale density functional theory (DFT) calculations is an 
issue that is central to the ability of computational chemistry to solve practical problems. At the 
heart of this issue is the design of more accurate and more transferable density functionals that 
yield the very high accuracy needed for both intermolecular and intramolecular interactions. 
We describe the development of two new density functionals, a new range-separated hybrid 
GGA, ωB97X-V, and a meta GGA, B97M-V, using a combinatorial method. The resulting 
functionals are compared against leading existing functionals on a broad variety of test cases. 
It is shown that substantially fewer parameters are required than have been commonly employed, 
and that very significant improvements in accuracy for intermolecular interactions can be obtained, 
as well as significant improvements in accuracy for bonded interactions. 

Presenter: Martin Head-Gordon is the Kenneth S. Pitzer Distinguished Professor of Chemistry at 
the University of California at Berkeley and the Scientific Advisor to Q-Chem, Inc. Dr. Head-Gordon's
 research group centers on the development of new electronic structure theory methods, and their 
implementation as efficient computer algorithms. He is recognized with many awards, such as 
the Medal of the International Academy of Quantum Molecular Sciences (1998) and his election 
to the American Academy of Arts and Sciences (2011) and the American Chemical Society 
Fellow (2012).
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