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The Quantum Trajectory-quided Adaptive Gaussian Methodology in the Libra Software Package
  • Matthew Dutra,
  • Sophya Garashchuk,
  • Alexey Akimov
Matthew Dutra
University of South Carolina

Corresponding Author:dutramf@mailbox.sc.edu

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Sophya Garashchuk
University of South Carolina
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Alexey Akimov
University at Buffalo - The State University of New York
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Abstract

In this account 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.
30 Sep 2022Submitted to International Journal of Quantum Chemistry
10 Oct 2022Assigned to Editor
10 Oct 2022Submission Checks Completed
13 Oct 2022Reviewer(s) Assigned
13 Oct 2022Review(s) Completed, Editorial Evaluation Pending
01 Nov 2022Reviewer(s) Assigned
11 Nov 2022Editorial Decision: Revise Minor