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Libra: A modular software library for quantum nonadiabatic dynamics

https://doi.org/10.1016/j.simpa.2022.100445

Shakiba, Mohammad; Smith, Brendan; Li, Wei; Dutra, Matthew; Jain, Amber; Sun, Xiang; Garashchuk, Sophya; Akimov, Alexey (December 2022, Software Impacts)

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Modeling the Ligand Effect on the Structure of CYP 450 Within the Density Functional Theory

https://doi.org/10.1021/acs.jpca.2c01783

Dutra, Matthew; McElhenney, Shannon; Manley, Olivia; Makris, Tom; Rassolov, Vitaly; Garashchuk, Sophya (May 2022, The Journal of Physical Chemistry A)

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Experimental and Theoretical Examination of the Kinetic Isotope Effect in Cytochrome P450 Decarboxylase OleT

https://doi.org/10.1021/acs.jpcb.1c10280

Dutra, Matthew; Amaya, Jose A.; McElhenney, Shannon; Manley, Olivia M.; Makris, Thomas M.; Rassolov, Vitaly; Garashchuk, Sophya (May 2022, The Journal of Physical Chemistry B)

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The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package

https://doi.org/10.1002/qua.27078

Dutra, Matthew; Garashchuk, Sophya; Akimov, Alexey V. (December 2022, International Journal of Quantum Chemistry)

Abstract In this paper, we report an implementation of the quantum trajectory‐guided adaptive Gaussian (QTAG) method in a modular open‐source Libra package for quantum dynamics calculations. The QTAG method is based on a representation of wavefunctions in terms of a quantum trajectory‐guided adaptable Gaussians basis and is generalized for time‐propagation on multiple coupled surfaces to be applicable to model nonadiabatic dynamics. The potential matrix elements are evaluated within either the local harmonic or bra‐ket‐average (linear) approximations to the potential energy surfaces, the latter being a more practical option. Performance of the QTAG method is demonstrated and discussed for the Holstein and Tully models, which are the standard benchmarks for method development in the area of nonadiabatic dynamics.
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Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases

https://doi.org/10.1021/acs.jpca.0c07168

Dutra, Matthew; Wickramasinghe, Sachith; Garashchuk, Sophya (November 2020, The Journal of Physical Chemistry A)
null (Ed.)
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Quantum Dynamics with the Quantum Trajectory-Guided Adaptable Gaussian Bases

https://doi.org/10.1021/acs.jctc.9b00844

Dutra, Matthew; Wickramasinghe, Sachith; Garashchuk, Sophya (November 2019, Journal of Chemical Theory and Computation)

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