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Theory and assessment
We develop and benchmark quantum-classical approaches, studying coherence, correlations, representation invariance, and the limits of common approximations.
Read about theoryTheoretical and Computational Quantum Dynamics
Following energy and charge as matter evolves.
We develop quantum and quantum-classical theories, open-source software, and conduct atomistic simulations to understand nonadiabatic processes in molecules, nanomaterials, and energy materials.
What we investigate
From fundamental dynamics to predictive materials modeling
Our work connects formal theory, efficient computational methodology, and applications where electronic and nuclear motion cannot be separated.
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Methods and software
We create scalable algorithms and open implementations for nonadiabatic dynamics, state tracking, machine learning, and electronic-structure workflows.
Explore software
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Excited-state materials
We model charge and energy transfer in quantum dots, two-dimensional materials, interfaces, perovskites, fullerenes, and molecular systems.
See applications
Open-source science
Featured software
Libra: a modular library for quantum dynamics
Libra brings together model Hamiltonians, electronic-structure interfaces, nonadiabatic molecular dynamics, trajectory surface hopping, decoherence, and data-analysis tools in an open development environment.
The project supports both methodological research and reproducible simulations of realistic molecular and materials systems.
Recent work
Selected publications
Recent advances in benchmarking nonadiabatic methods and understanding relaxation in dense excited-state manifolds.
2026
Assessment of trajectory surface hopping methods in long-time nonadiabatic dynamics
Shakiba, Han, Mukherjee, and Akimov · Journal of Chemical Physics 164, 104110
2026
Electronic Shannon Entropy as an Effective Descriptor of Nonradiative Dynamics in Dense Manifolds of Excited States
Yasin, Shakiba, and Akimov · Journal of Physical Chemistry Letters 17, 2812–2822
2025
Toward Community-Driven Benchmarking and Ranking of Nonadiabatic Dynamics Methodologies
Akimov · Journal of Chemical Theory and Computation 21, 11821–11846
Join the group
Build theory, software, and scientific insight with us.
We welcome motivated students interested in chemistry, physics, mathematics, scientific computing, and materials science. Programming experience is helpful, but curiosity and readiness to learn matter most.
Contact the group