C Sherrill
Executive Director at Journal of Chemical Physics
Mableton, Georgia, United States
Summary
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Rockstar🎓
Top SchoolC. Sherrill is an executive leader and Regents’ Professor with over 25 years of experience at the intersection of theoretical chemistry, computational science, and high-performance computing. He directs interdisciplinary data and scientific computing initiatives at Georgia Tech while maintaining an active research program in non-covalent interactions and electronic structure theory. A hands-on developer in open-source quantum chemistry, he has contributed substantive back-end work to the widely used psi4 project—modernizing determinant-based CI modules and integrating orbital-space and Lagrangian improvements. He mentors across career stages, teaches core and advanced chemistry courses, and serves as an associate editor for the Journal of Chemical Physics. His combination of deep domain expertise and practical software engineering enables scalable, validated implementations of advanced quantum methods for HPC environments. Based in Mableton, GA, he blends rigorous academic scholarship with tangible open-source impact that directly improves computational chemistry workflows.
14 years of coding experience
1 year of employment as a software developer
BS, Chemistry, BS, Chemistry at Massachusetts Institute of TechnologyUniversity of Georgia
Github Skills (6)
quantum-chemistry10
c-language10
computational-chemistry10
cprogramming-language10
fortran8
python7
Programming languages (6)
Github contributions (5)
psi4/psi4
Sep 2011 - Sep 2021
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Role in this project:
Back-end Developer
Back-end DeveloperContributions:9 reviews, 286 commits, 16 PRs in 10 years 1 month
Contributions summary:C primarily contributed to the development of the DETCI module, as indicated by the detailed commit messages and code modifications. Their work focused on upgrading the DETCI code from PSI3 to PSI4, integrating it into the PSI4 driver, and adding test cases for validation. The user also made changes to the orbital subspaces, specifically addressing issues related to frozen core orbitals and various orbital spaces such as RAS1, RAS2, and RAS3, as well as working on code related to the Lagrangian computation, suggesting involvement in improving CI methods, particularly those based on determinants and orbital optimization.
physicschemistrypythonquantum-computingelectronic-structure
CDSherrill/psi4
Feb 2017 - Nov 2020
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Contributions:23 pushes, 11 branches in 3 years 10 months
chemistrypythonquantum-computingelectronic-structureelectronic
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