Andreas Copan
Assistant Research Scientist at Argonne National Laboratory
Athens-Clarke County Unified Government, Georgia, United States
Summary
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Senior🎓
Top SchoolAndreas Copan is an Assistant Research Scientist and software developer with 13 years of experience building and integrating chemistry and combustion modeling tools, currently developing and applying the AutoMech automated chemical kinetics software at the University of Georgia and Argonne National Laboratory. He combines deep theoretical chemistry expertise (PhD in Theoretical Chemistry) with hands-on C++/Python engineering, having contributed to the widely used open-source quantum chemistry package Psi4 by improving its optimization module and EFP integration. Comfortable working across research and production code, he has a track record of modernizing curricula, mentoring students, and delivering reproducible scientific tooling that automates complex workflows. Known for patient, detail-oriented problem solving, Andreas favors elegant algorithmic solutions and has built full-stack proof-of-concept apps (e.g., FlameData) that bridge molecular simulation with web interfaces. Outside work he brings a reflective, interdisciplinary perspective—interests in philosophy, theology, classical music, and family life inform a collaborative, thoughtful approach to research software engineering.
13 years of coding experience
10 years of employment as a software developer
Bachelor of Arts - BA, Chemistry, Bachelor of Arts - BA, Chemistry at Bethel UniversityDoctor of Philosophy - PhD, Theoretical Chemistry, Doctor of Philosophy - PhD, Theoretical Chemistry at University of Georgia Department of Chemistry
German, English
Github Skills (6)
chemistry10
quantum-chemistry10
c-language10
computational-chemistry10
cprogramming-language10
python9
Programming languages (12)
Github contributions (5)
psi4/psi4
Apr 2013 - Feb 2016
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Role in this project:
Back-end Developer
Back-end DeveloperContributions:18 commits, 2 PRs, 9 comments in 2 years 10 months
Contributions summary:Andreas primarily focused on enhancing the `optking` module within the Psi4 quantum chemistry software. They made several modifications related to accessing and utilizing EFP (Effective Fragment Potential) information within the optimization process. The user's contributions involved integrating EFP fragment data, adjusting code to handle EFP fragments specifically, and modifying internal coordinate calculations. The user also added debugging statements and made minor adjustments to printing output.
physicschemistrypythonquantum-computingelectronic-structure
avcopan/scfexchange
Dec 2016 - Jun 2017
Contributions:130 pushes, 33 branches, 16 comments in 6 months
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