Development of Exascale Software for Heterogeneous and Interfacial Catalysis

What's new

• Postdoc Andres Garcia is now a software engineer at Gama-1 Technologies.
• Prof. Jim Evans has received the ISU LAS 2022 Award for Outstanding Research.
• Prof. C. D. Sherrill was one of four Georgia Tech faculty promoted to the rank of Regents' Professor in 2021. This title recognizes "truly distinguished faculty whose scholarship or creative activity is recognized both nationally and internationally as innovative and pace-setting."
• Ben Peyton received the Graduate School Doctoral Assistantship Award at Virginia Tech in Spring 2021. Congratulations!
• Dipayan Datta received the Löwdin Postdoc Award at the 60th Sanibel Symposium, St. Simon’s Island, Georgia, 16-21 February 2020.
• Prof. C. D. Sherrill presented talks at the following meetings:

  Many-Body Interactions: From Quantum Mechanics to Force-Fields, Telluride Science Research Center, Telluride, CO, 6-10 June 2022. Machine Learning in Chemical and Materials Sciences, Los Alamos National Laboratory Center for Nonlinear Studies, 23-26 May 2022 (virtual presentation). Institute of Computational and Theoretical Chemistry (ICTCUB), University of Barcelona, Spain, 28 April 2022 (virtual presentation). 30th Annual Suddath Symposium, Applications of Physical Chemistry to Probing and Understanding Biology, in honor of Bridgette Barry, Georgia Tech, Atlanta, GA, 13-14 January 2022 (virtual presentation). Computational Quantum Chemistry: Synergism Between Theory and Experiment, International Chemical Congress of Pacific Basin Societies (Pacifichem), Honolulu, Hawaii, 16-21 December 2021 (virtual presentation). Computational Chemistry and Machine Learning, Southeastern Regional Meeting of the American Chemical Society (SERMACS), 10-13 November 2021. Advanced Force Fields, National Meeting of the American Chemical Society, Atlanta, GA, 22-26 August 2021 (virtual presentation).

• Prof. T. D. Crawford presented talks at the following meetings:

  60th Sanibel Symposium, St. Simon’s Island, Georgia, 16-21 February 2020. “New Horizons in Scientific Software: from Legacy Codes to Modular Environments,” Jeju, South Korea, 23-26 November 2020. (virtual)

• Ben Peyton presented the following posters/talks during 2019-2021:

  Poster, DoE EFRC-Hub-CMS-CCS Principal Investigator’s Meeting 2021 (Virtual) Talk, Georgia Tech Machine Learning in Chem. Seminar Series 2020 (Virtual) Poster, ACS Fall meeting 2020 (Virtual) Talk/Poster, VCTC 2020 (Virtual) Talk, PsiCon 2019, Atlanta, Georgia Poster, ESQC 2019, Palermo, Italy

• PSI4EDUCATION lab is now available as a chapter in the latest (Jul 2021) book in the ACS Symposium series. Check it out!
• Check out the Editorial on the role of modern hardware architectures in electronic structure theory, published in Chemical Reviews, the highest-impact journal in chemistry.
• PSI4 now has a machine learning lab available. Please see the corresponding Github repo or the PSI4 section of the Chemcompute undergraduate educational resource.
• Publication of the project has been accepted by JPCA as a feature article and journal cover!
• Tutorials on machine learning have been created and made available! Check them out on this Github repo.