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Alexey Akimov

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Assistant Professor

University at Buffalo - North Campus

United States

Research Interests

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Alexey Akimov is an Assistant Professor at the University at Buffalo - North Campus in the United States. His research focuses on nonadiabatic molecular dynamics, particularly employing subsystem density functional theory and the development of computational methodologies. Recent articles include work on the implementation of machine-learned Kohn–Sham Hamiltonians and adaptive Gaussian methodologies within the context of nonadiabatic dynamics in various materials.

Recent Grants

Grant: Close

Elements: Libra: The Modular Software for Nonadiabatic and Quantum Dynamics

Open Date: 2020-01-01

Close Date: 2022-12-31

Grant: Close

CyberTraining: Pilot: Modeling Excited State Dynamics in Solar Energy Materials

Open Date: 2019-09-01

Close Date: 2021-08-31

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2020

Collaborators (4)

Ángel Morales García

Lecturer

University of Barcelona

SPAIN

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SAIKAT MUKHERJEE

Assistant Professor

Nicolaus Copernicus University

POLAND

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Craig C. Martens

University of California

UNITED STATES

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Stefan Bromley

University of Barcelona

SPAIN

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Alexey Akimov

Research Interests

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About

Recent Grants

Articles (25)

Active-Space Selection in Nonadiabatic Dynamics Simulations of Dense Manifolds of Excited States: When Local Diabatization Needs Great Care

Thermally Activated Fluxionality Accelerates Nonradiative Decay in Titania Nanoclusters

Assessment of trajectory surface hopping methods in long-time nonadiabatic dynamics

Electronic Shannon Entropy as an Effective Descriptor of Nonradiative Dynamics in Dense Manifolds of Excited States: Case Study of C20, C60, C70, C76, C84, C86, and C90 Fullerenes

The fewest switches surface hopping as an optimisation problem

Unveiling the mechanism of nonradiative relaxation of excited states in Cu2ZnSnS4 copper zinc tin sulfide

Hydration Accelerates Radiative and Nonradiative Recombination in Small TiO2 Nanoclusters

Toward Community-Driven Benchmarking and Ranking of Nonadiabatic Dynamics Methodologies

Stable direct dynamics with quantum potential: Lorentzian trajectory basis function is all you need

Revealing Recombination and Ultrafast Relaxation Mechanisms in Atomically Precise Titania Nanoclusters

Quantum Confinement Effects in Monolayer Black Phosphorus: Revision of the Nonradiative Recombination Dynamics

Excitonic Properties of Monolayer Black Phosphorus: Critical Role of Electronic Exchange

Fully-Integrated Surface Hopping as Quantum Decoherence Correction in Nonadiabatic Dynamics

Generalization of Quantum-Trajectory Surface Hopping to Multiple Quantum States

Machine Learning Mapping Approach for Computing Spin Relaxation Dynamics

Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene

Nonadiabatic Dynamics with Exact Factorization: Implementation and Assessment

Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics

Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics

The quantum trajectory‐guided adaptive <scp>Gaussian</scp> methodology in the <scp>Libra</scp> software package

Libra: A modular software library for quantum nonadiabatic dynamics

Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids

Hierarchical equations of motion in the Libra software package

Hot Electron Cooling in Silicon Nanoclusters via Landau–Zener Nonadiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination

Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications

Collaborators (4)

Ángel Morales García

SAIKAT MUKHERJEE

Craig C. Martens

Stefan Bromley

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