Libra: A modular software library for quantum nonadiabatic dynamics[Formula presented]

Mohammad Shakiba; Brendan Smith; Wei Li; Matthew Dutra; Amber Jain; Xiang Sun; Sophya Garashchuk; Alexey Akimov

doi:10.1016/j.simpa.2022.100445

Libra: A modular software library for quantum nonadiabatic dynamics[Formula presented]

Mohammad Shakiba
, Brendan Smith
, Wei Li
, Matthew Dutra
, Amber Jain
, Xiang Sun
, Sophya Garashchuk
, Alexey Akimov

Chemistry

SUNY Buffalo
Hunan Agricultural University
University of South Carolina
Indian Institute of Technology Bombay
NYU Shanghai
New York University

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Abstract

Libra is a versatile open-source software that implements a multitude of community-developed methods and computational workflows for nonadiabatic and quantum dynamics calculations, such as trajectory surface hopping or Ehrenfest dynamics, discrete variable representation or trajectory-guided wavepacket propagation schemes, and more. Through interfaces with electronic structure codes for excited state calculations, Libra enables modeling quantum nonadiabatic processes in extended atomistic systems. Libra can be used as a framework for systematic assessment of various nonadiabatic dynamics methods, a methodology prototyping library, and a fully-fledged suite for applied materials research. In this paper, we briefly overview the Libra package and its impact.

Original language	English
Article number	100445
Journal	Software Impacts
Volume	14
DOIs	https://doi.org/10.1016/j.simpa.2022.100445
State	Published - Nov 2022

Keywords

Excited states
Molecular dynamics
Nonadiabatic dynamics
Quantum dynamics
Solar energy materials
Trajectory surface hopping

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10.1016/j.simpa.2022.100445

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title = "Libra: A modular software library for quantum nonadiabatic dynamics[Formula presented]",

abstract = "Libra is a versatile open-source software that implements a multitude of community-developed methods and computational workflows for nonadiabatic and quantum dynamics calculations, such as trajectory surface hopping or Ehrenfest dynamics, discrete variable representation or trajectory-guided wavepacket propagation schemes, and more. Through interfaces with electronic structure codes for excited state calculations, Libra enables modeling quantum nonadiabatic processes in extended atomistic systems. Libra can be used as a framework for systematic assessment of various nonadiabatic dynamics methods, a methodology prototyping library, and a fully-fledged suite for applied materials research. In this paper, we briefly overview the Libra package and its impact.",

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AU - Smith, Brendan

AU - Li, Wei

AU - Dutra, Matthew

AU - Jain, Amber

AU - Sun, Xiang

AU - Garashchuk, Sophya

AU - Akimov, Alexey

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AB - Libra is a versatile open-source software that implements a multitude of community-developed methods and computational workflows for nonadiabatic and quantum dynamics calculations, such as trajectory surface hopping or Ehrenfest dynamics, discrete variable representation or trajectory-guided wavepacket propagation schemes, and more. Through interfaces with electronic structure codes for excited state calculations, Libra enables modeling quantum nonadiabatic processes in extended atomistic systems. Libra can be used as a framework for systematic assessment of various nonadiabatic dynamics methods, a methodology prototyping library, and a fully-fledged suite for applied materials research. In this paper, we briefly overview the Libra package and its impact.

KW - Excited states

KW - Molecular dynamics

KW - Nonadiabatic dynamics

KW - Quantum dynamics

KW - Solar energy materials

KW - Trajectory surface hopping

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JO - Software Impacts

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ER -

Libra: A modular software library for quantum nonadiabatic dynamics[Formula presented]

Abstract

Keywords

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