CITATION.cff

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cff-version: 1.2.0
title: Libra
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: 'Alexey, V.'
    family-names: Akimov
    email: alexvakimov@gmail.com
    affiliation: 'University at Buffalo, State University of New York'
    orcid: 'https://orcid.org/0000-0002-7815-3731'
  - given-names: Mohammad
    family-names: Shakiba
    affiliation: 'University at Buffalo, State University of New York'
    email: mshakiba@buffalo.edu
  - given-names: Brendan
    family-names: Smit
    affiliation: 'University at Buffalo, State University of New York'
    orcid: 'https://orcid.org/0000-0003-3460-9984'
  - given-names: Daeho
    family-names: Han
    email: daehohan@buffalo.edu
    affiliation: 'University at Buffalo, State University of New York'
    orcid: 'https://orcid.org/0000-0003-2853-6571'
  - given-names: Matthew
    family-names: Dutra
    affiliation: University of South Carolina
    orcid: 'https://orcid.org/0000-0001-5240-3547'
  - given-names: Kosuke
    family-names: Sato
    affiliation: Toyota Central Research and Development Laboratories
    orcid: 'https://orcid.org/0000-0003-3293-2809'
  - given-names: Story
    family-names: Temen
    affiliation: 'University at Buffalo, State University of New York'
  - given-names: Wei
    family-names: Li
    orcid: 'https://orcid.org/0000-0002-9999-5081'
    affiliation: Hunan Agricultural University
    email: liwei0099@gmail.com
  - given-names: Taras
    family-names: Khvorost
    affiliation: 'University of California, Los Angeles'
    email: xbopoctt@gmail.com
  - given-names: Xiang
    family-names: Sun
    orcid: 'https://orcid.org/0000-0002-2846-8532'
    affiliation: New York University Shanghai
    email: xiang.sun@nyu.edu
  - given-names: Elizabeth
    family-names: Stippell
    affiliation: University of Southern California
  - given-names: 'Igor, S.'
    family-names: Gerasimov
repository-code: 'https://github.com/Quantum-Dynamics-Hub/libra-code'
repository: 'https://github.com/compchem-cybertraining/Tutorials_Libra'
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. 
keywords:
  - trajectory surface hopping
  - nonadiabatic dynamics
  - quantum dynamics
  - excited states
  - solar energy materials
  - exact factorization
  - quantum trajectories
  - HEOM
  - DVR
  - Ehrenfest
license: GPL-3.0+
version: 5.8.1
date-released: '2024-11-05'