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The Alexey Akimov group in the Department of Chemistry, at the University at Buffalo, seeks a Postdoctoral Associate to work on the development, implementation, and comprehensive assessment of quantum-classical and semiclassical methodologies for nonadiabatic dynamics.

Within this project, a range of advanced nonadiabatic and quantum dynamics (NA/QD) techniques will be implemented into the Libra library, including coupled and independent trajectory surface hopping methods, schemes based on stochastic Schrodinger equation and Lindblad formalism, equilibrium and non-equilibrium Fermi golden rule rate calculations, exact-factorization-based techniques and more. Relying on these and other techniques already available within the Libra package, the Postdoctoral Associate will conduct a comprehensive validation and assessment of available NA/QD techniques using a range of model Hamiltonians to develop a “Jacob’s ladder” of NA/QD methods.

Within the project, the Postdoctoral Associate will also be able to interface these NA/QD techniques with electronic structure methods to contribute to applied atomistic studies of charge and energy transfer in solar energy materials. During their appointment in the group, the Postdoctoral Associate will have access to adequate computational resources at the Center for Computational Research (CCR) at UB. S/he will be involved in other activities such as presenting at conferences, mentoring student, contributing to proposals, and will participate in various training and outreach events.

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