Libra

20260 citationsOthergreen Open Access

Authors

Alexey V. Akimov · University at Buffalo, State University of New York

Mohammad Shakiba · University at Buffalo, State University of New York

Daeho Han · University at Buffalo, State University of New York

Brendan Smith · University at Buffalo, State University of New York

Matthew Dutra · University of South Carolina

Kosuke Sato · Toyota Central Research and Development Laboratories (Japan)

Abstract

Libra is a modular software for quantum nonadiabatic dynamics methodology development and applications. It implements a range of quantum, quantum-classical, and semiclassical methodologies for modeling excited states and quantum nonadiabatic processes, including but not limited to a variety of trajectory surface hopping, Ehrenfest, HEOM, and other methodologies. It can be applied to abstract and atomistic systems with thousands of atoms.

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Publication Details

Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.19162602

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Libra

Authors

Abstract

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Publication Details