AMC is offering a Seminar Series on Atomistic Modeling this summer semester!
John M. Herbert is Professor at the Department of Chemistry and Biochemistry at the Ohio State University. His group advances quantum chemistry by developing efficient, accurate, and cost-effective electronic structure models—especially for excited states in condensed-phase systems—and contributes to the broader chemistry community through key innovations in the Q-Chem software package.
In his talk on “Multiscale Approximations in Quantum Chemistry”, Herbert will present efficient “QM/QM” methods that avoid quantum/classical interface issues, focusing on fragment-based quantum chemistry approaches for enzymatic thermochemistry and protein-ligand binding, and hybrid techniques for noncovalent interaction energies in large molecular systems.
Date: July 3, 2025, 10:15 am
Location: MIBE Lecture Hall
Abstract:
A family of modern “QM/QM” approximations will be described that can reduce the steep computational cost of electronic structure calculations without introducing the ambiguity of a quantum/classical interface. Among these approaches, two will be highlighted. (1) Fragment-based quantum chemistry methods can be used to provide converged ab initio benchmarks for enzymatic thermochemistry and protein–ligand binding. (2) Hybrid methods for noncovalent interactions afford reliable intermolecular interaction energies (and physically meaningful components thereof), even in large systems. Applications of both approaches will be described.
Biography:
John Herbert received B.S. degrees in chemistry and mathematics from Kansas State University in 1998, where he was a Barry M. Goldwater Scholar. He received a Ph.D. in physical chemistry from the University of Wisconsin-Madison in 2003, where he was a National Defense Science and Engineering Graduate Fellow with John Harriman. This was followed by postdoctoral work with Anne McCoy at The Ohio State University and, subsequently, with Martin Head-Gordon at the University of California-Berkeley, where he was a National Science Foundation Mathematical Sciences Postdoctoral Fellow. He joined the Ohio State faculty in 2006. Professor Herbert received a CAREER award from the National Science Foundation and a Presidential Early Career Award for Scientists and Engineers (PECASE) from the White House Office of Science and Technology Policy. Other awards include an Alfred P. Sloan Foundation Research Fellowship, the Camille Dreyfus Teacher-Scholar Award, and the ACS Outstanding Junior Faculty Award in Computational Chemistry, and an Alexander von Humboldt Foundation Fellowship.