Q-Chem Webinar 20

Combinational design of new density functionals using a "survival of the most transferable" approach

Presented by Prof. Martin Head-Gordon on 2015-03-05

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).

Abstract

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.