About

John Herbert is a professor in the Department of Chemistry and Biochemistry at The Ohio State University. He received B.S. degrees in chemistry and mathematics from Kansas State University in 1998, where he was a Barry M. Goldwater Scholar. He earned his Ph.D. in physical chemistry from the University of Wisconsin-Madison in 2003, where he was a National Defense Science and Engineering Graduate Fellow working with John Harriman. Following his doctoral studies, he conducted postdoctoral research with Anne McCoy at Ohio State and 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 has received numerous awards, including a CAREER award from the National Science Foundation, a Presidential Early Career Award for Scientists and Engineers (PECASE), an Alfred P. Sloan Foundation Research Fellowship, the Camille Dreyfus Teacher-Scholar Award, and the ACS Outstanding Junior Faculty Award in Computational Chemistry, among others. His research group develops and applies new electronic structure models and algorithms aimed at improving the accuracy and reducing the computational cost of quantum chemistry calculations. His work focuses on the behavior of electrons and holes in condensed-phase environments, especially excited states, and he is a principal developer of the Q-Chem software package for electronic structure calculations.

Research topics

• Computer Science
• Parallel computing
• Physics
• Chemistry
• Computational science
• Computational chemistry
• Materials science
• Physical chemistry
• Theoretical computer science
• Programming language
• Condensed matter physics
• Engineering physics
• Computer graphics (images)

Selected publications

• Roadmap on electronic structure codes in the exascale era

  Modelling and Simulation in Materials Science and Engineering · 2023 · 72 citations

  • Computer Science
  • Materials science
  • Engineering physics

  Abstract Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry, and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.

  PublisherOA PDFDOI

• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

  The Journal of Chemical Physics · 2021 · 1305 citations

  • Computer Science
  • Computer Science
  • Computational science

  This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

  DOI

Recent grants

• Quantum simulations of electron dynamics in aqueous systems

  NSF · $450k · 2017–2021

• Quantum Chemistry Methods for Excited States at Liquid- and Solid-State Interfaces

  NSF · $507k · 2020–2025

• CAREER: Characterization of excited electronic states of DNA using novel algorithms based on time-dependent density functional theory

  NSF · $625k · 2008–2013

• PostDoctoral Research Fellowship

  NSF · $108k · 2004–2008

• Wavefunction Embedding: A Toolbox for Transition Metal Spectroscopy

  NSF · $509k · 2024–2027

Frequent coauthors

• Christopher F. Williams

  University of Southern California

  30 shared

• George J. Ellames

  University of Surrey

  30 shared

• Anna I. Krylov

  University of Southern California

  29 shared

• Lyudmila V. Slipchenko

  Purdue University West Lafayette

  28 shared

• Dmytro Kosenkov

  Monmouth University

  27 shared

• Debashree Ghosh

  Indian Association for the Cultivation of Science

  26 shared

• Martin Head‐Gordon

  Lawrence Berkeley National Laboratory

  26 shared

• Kevin Carter-Fenk

  University of California, Berkeley

  26 shared

Education

• PhD, Chemistry

  University of Wisconsin

  2003

• B.Sc., Chemistry, Mathematics

  Kansas State University

  1999

Awards & honors

• CAREER award from the National Science Foundation
• Presidential Early Career Award for Scientists and Engineers…
• Alfred P. Sloan Foundation Research Fellowship
• Camille Dreyfus Teacher-Scholar Award
• ACS Outstanding Junior Faculty Award in Computational Chemis…

Similar researchers at Ohio State University

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