Alexey Akimov
Associate Professor
Buffalo, New York, United States
Summary
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Senior🎓
Top SchoolAlexey Akimov is an Associate Professor of Chemistry at the University at Buffalo with 13 years of experience developing theoretical and computational methods for quantum dynamics. He specializes in non-adiabatic and semiclassical approaches, extended and non-Hamiltonian dynamics, and scalable electronic-structure/dynamics algorithms applied to charge and energy transfer in photovoltaic and photocatalytic materials. His work spans method development, efficient code implementation, and large-scale simulations of processes such as exciton multiplication and loss of coherence in functional nanomaterials and biological systems. Alexey combines academic leadership with hands-on numerical engineering—his trajectory includes postdoctoral and research roles at Brookhaven, USC, and Rochester—bringing both deep theoretical insight and practical computational impact. He often pursues hybrid semiempirical/tight-binding strategies to make quantum dynamics tractable for large systems, reflecting a pragmatic focus on bridging accuracy and scale.
12 years of coding experience
11 years of employment as a software developer
OSG Summer School 2011Ph. D., Chemistry, Ph. D., Chemistry at Rice UniversityLomonosov Moscow State University
Github Skills (37)
quantum-chemistry10
utilities10
dynamics10
libra10
methodology9
discovery9
chemistry9
computational-biology9
bezier8
computational-chemistry8
dft8
structural-biology8
ctf7
molecular-simulation7
pdb-files7
Programming languages (10)
Github contributions (5)
compchem-cybertraining/Tutorials_DFTB_plus
Mar 2020 - Oct 2021
Tutorials with density functional tight-binding (DFTB+) package
Contributions:8 commits, 3 PRs, 7 pushes in 1 year 7 months
densityjuliadftbtight-bindingbinding
Quantum-Dynamics-Hub/VISTA
Sep 2020 - Dec 2022
Contributions:154 commits, 205 pushes, 3 branches in 2 years 3 months
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