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Alexey V. Akimov

Akimov, AlexeyAssistant Professor
Office: 716 Natural Sciences Complex
Phone: (716) 645-4140
Fax: (716) 645-6963
Group website:


M. Sc., M. V. Lomonosov Moscow State University, Moscow, Russia (2007)
M. A., Rice University, Houston, Texas, USA (2009)
Ph.D., Rice University, Houston, Texas, USA (2011)

Awards and Honors:

Stephen C. Hofmann Fellowship, Rice University (2010)


Theory and computations in quantum dynamics: nonadiabatic molecular dynamics, non-local quantum effects and quantum entanglement, large-scale computations. Theory and simulation of charge, spin, and excitation energy transfer in solar energy conversion materials; electron-vibronic coupling in functional nanomaterials.

Research Summary:

Our research revolves around the following main directions:

1) Quantum dynamics. We are interested in fundamental theory and methodology of quantum dynamics. Both are needed for accurate and efficient quantum dynamics simulations. Our present focus is on the trajectory-based descriptions of nonadiabatic processes (e.g. charge transfer or excitation energy relaxation). Within this framework, we look to understand the sources of inaccuracies in approximate quantum dynamics techniques and eventually fix them. In particular, the topics being addressed are: the representation invariance (dependence on basis set), the non-local quantum effects (e.g. tunneling, uncertainty principle, decoherence), as well as the quantum entanglement (trajectory cross-talk in the ensemble description).

2) Largescale computations. We are interested in simulating quantum dynamical processes in large atomistic systems. To address the scale limitations, we develop efficient computational strategies and new theoretical approaches. The main foci are on the semiempirical and model Hamiltonians as well as on the fragmentation-based linear-scaling methods for electronic structure computations. We implement and maintain our own codes for performing quantum dynamics simulations in atomistic and model systems.

3) Solar energy conversion materials and functional nanomaterials. The theories and computational tools we develop are ultimately used to gain mechanistic insights into operation of solar energy conversion (photovoltaics, photocatalytics) materials as well as functional nanomaterials (e.g. light-driven nanomachines). We investigate dynamics of charge and spin transfer, excitation energy relaxation, and light-induced nuclear dynamics (e.g. photochemical transformations). The systems we study include condensed crystalline or soft (bio) matter, nanoscale clusters (quantum dots) and molecular complexes, as well as interfaces and exotic 1D (nanotubes) and 2D structures.

Selected Recent Publications:

For a full list of publications, please see:

  1. Akimov, A. V.; Prezhdo, O. V. “Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field”, 2015, 115, 5797-5890. link
  2. Akimov, A. V.; Prezhdo, O. V. “Second Quantized Surface Hopping”, Phys. Rev. Lett. 2014, 113, 153003. link
  3. Akimov, A. V.; Long, R.; Prezhdo, O. V. “Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics”, J. Chem. Phys. 2014, 140, 194107. link
  4. Akimov, A. V.; Prezhdo, O. V. “Non-adiabatic dynamics of charge transfer and singlet fission at the pentacene/C60 interface”, J. Am. Chem. Soc. 2014, 136, 1599-1608. link
  5. Akimov, A. V.; Prezhdo, O. V. “Advanced capabilities of the PYXAID program: Integration schemes, decoherence effects, multiexcitonic states, and field-matter interaction”, J. Chem. Theory Comput. 2014, 10, 789-804. link
  6. Akimov, A. V.; Prezhdo, O. V. “Persistent electronic coherence despite rapid loss of electron-nuclear correlation”, J. Phys. Chem. Lett. 2013, 4, 3857-3864. link
  7. Akimov, A. V.; Prezhdo, O. V. “The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems”, J. Chem. Theory Comput. 2013, 9, 4959-4972. link
  8. Akimov, A. V.; Muckerman, J. T.; Prezhdo, O. V. “Non-adiabatic dynamics of positive charge during photocatalytic water splitting on GaN(10-10) surface: Charge localization governs splitting efficiency”, J. Am. Chem. Soc. 2013, 135, 8682-8691. link
  9. Akimov, A. V.; Neukirch, A. J.; Prezhdo, O. V. “Theoretical insights into photoinduced charge transfer and catalysis at oxide surfaces”, Chem. Rev. 2013, 113, 4496-4565. link
  10. Akimov, A. V.; Prezhdo, O. V. “Formulation of quantized Hamiltonian dynamics in terms of natural variables”, J. Chem. Phys. 2012, 137, 224115. link