October 07, 2026 @ 4:00 p.m.
Mellon Auditorium, Mellon Institute
Carnegie Mellon University
A reception will follow in the MI 4th Floor Lobby
Martin Head-Gordon
The Kenneth S. Pitzer Distinguished Professor of Chemistry, UC Berkeley
Theoretical Chemistry — Attacking the frontiers of electronic structure calculations by the development of novel theories and algorithms.
Martin Head-Gordon completed B.Sc. (Hons) (1983) and M. Sc. (thesis) (1985) degrees at
Monash University in Melbourne Australia, before coming to America to obtain his Ph. D.
(1989) in theoretical chemistry at Carnegie-Mellon University, working with the late Sir
John Pople on molecular orbital theory and algorithms. From 1989-1992 Head-Gordon
was a postdoctoral fellow at AT&T Bell Laboratories, working with John Tully. He
explored gas-surface energy exchange, and developed new models for non-adiabatic
energy flow. Since 1992 Head-Gordon has been on the faculty of the Chemistry
Department at the University of California Berkeley, where he holds the Kenneth S. Pitzer
Distinguished Professorship (since 2012). He also holds an additional appointment as a
Senior Faculty Scientist in the Chemical Sciences Division of Lawrence Berkeley National
Laboratory.
Head-Gordon’s research is primarily in molecular electronic structure theory. He is
known for development of linear scaling quantum chemistry methods, for development of
new density functionals, for advances in energy decomposition analysis, and for work on
catalysis modeling. He is one of the driving forces behind the Q-Chem quantum chemistry
program. Head-Gordon is a Fellow of the Royal Society (2019), a member of the National
Academy of Sciences (2015), an American Chemical Society Fellow (2012), a member of
the American Academy of Arts and Sciences (2011), and member of the International
Academy of Quantum Molecular Sciences (2006). He is an Associate Editor of Molecular
Physics and is the President of the World Association of Theoretical and Computational
Chemists (WATOC). He has served as Program Chair and Chair of the ACS Division of
Physical Chemistry (2009-2010).
Abstract
Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California Berkeley, & Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA;
Density functional theory only entered mainstream computational chemistry in the 1990s, almost 30 years after its formal foundations were made established, and about 20 years after the first pioneers began using it in chemistry. Why did it take so long, and what was the central role of the Carnegie Mellon Chemistry Department in causing that change? This is the aspect of DFT’s past that I will discuss. Regarding present-day DFT, I will describe two recent developments from my group aimed at improving hybrid density functionals. First, seeking the broadest accuracy that is possible for hybrid density functionals, I will summarize our new Carefully Optimized and Appropriately Constrained Hybrid (COACH). Second, I will discuss new work that aims to provide hybrid DFT calculations with error estimates, and show that transferable and useful error estimates can be obtained using statistical theory. These error estimates can also be applied to energy differences, and even differences of energy differences, to reflect the extent of error cancellation. Finally, will attempt to offer a few thoughts on the future of DFT in chemistry.
