ACS – Technical Lecture by John Herbert

Prof. John Herbert, The Ohio State University

“Multiscale Approximations in Quantum Chemistry: Sometimes a Hammer, Sometimes a Scalpel”

Mary Gladwin Hall 111 at the University of Akron at 3 PM.
(Note: John Herbert will also give the John C. Crano lecture in the evening at the University of Mount Union. The evening Crano lecture is listed as a separate event on this website and dinner tickets are available with that listing)

Afternoon talk abstract:
A family of modern “QM/QM” approximations will be described, which reduce the cost of electronic structure calculations without introducing the ambiguity of any quantum/classical interface. Among these approaches, two will be highlighted. (1) Fragment-based methods that can provide converged ab initio benchmarks in large systems, e.g., for enzymatic thermochemistry and protein–ligand binding. These calculations bring near-exact QM to bear on systems with 1,000+ atoms and enable separation of errors based on approximate quantum chemistry from errors based on finite model size. (2) Hybrid methods for noncovalent interactions, which afford accurate intermolecular interaction energies and also physically meaningful components thereof. We have used these methods to investigate the fundamental molecular physics of π-stacking, with results that upset conventional orthodoxy in supramolecular organic chemistry.

John Herbert Bio:
John Herbert grew up in Newton, KS and attended Kansas State University, initially as a chemical engineering major, before an encounter with the unnatural units of “pounds of mass” and “kilograms of force” sent him fleeing to the natural sciences. He ultimately graduated as a Mathematics and Chemistry dual major, having also been a Barry M. Goldwater Scholar. (He has nothing else in common with Barry Goldwater, so far he can tell.) For graduate school, he attended the University of Wisconsin, Madison, as a National Defense Science & Engineering Graduate Fellow, where he worked with Prof. John Harriman on projects related to reduced density matrices for electronic structure theory, receiving a Ph.D. in 2003. He was briefly a postdoc with Prof. Anne McCoy at Ohio State University before moving to Prof. Martin Head-Gordon’s group at the University of California, Berkeley, where he was an NSF Mathematical Sciences Postdoctoral Fellow. He has been a faculty member at The Ohio State University since 2006, holding the rank of Professor since 2014.

Professor Herbert is a past recipient of an NSF CAREER Award and a Presidential Early Career Award for Scientists and Engineers (PECASE), along with fellowships from the Henry & Camille Dreyfus Foundation, the Alfred P. Sloan Foundation, and the Alexander von Humboldt Foundation. From the American Chemical Society, he has been awarded the Outstanding Junior Faculty Award in Computational Chemistry (2010), the Journal of Physical Chemistry A Lectureship (2013), and the Edward W. Morley Medal (2020). He was the Charles A. Coulson lecturer at the University of Georgia in 2022.

Professor Herbert’s research focuses on the development and application of novel methods and algorithms in electronic structure theory, with specific focus on computational spectroscopy in condensed-phase environments, solvation modeling, photochemistry, and the molecular physics of noncovalent interactions. He has been an active contributor to the Q-Chem software since 2004 and has served on its Board of Directors since 2012.