Libra: A modular software library for quantum nonadiabatic dynamics
Libra: A modular software library for quantum nonadiabatic dynamics
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DOI：
10.1016/j.simpa.2022.100445
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发表时间：
2022-11
期刊：
影响因子：
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通讯作者：
Mohammad Shakiba;Brendan Smith;Wei Li;Matthew Dutra;Amber Jain;Xiang Sun;Sophya Garashchuk;A. A
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文献类型：
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作者：
Mohammad Shakiba;Brendan Smith;Wei Li;Matthew Dutra;Amber Jain;Xiang Sun;Sophya Garashchuk;A. A
Libra是一个通用的开源软件，它实现了许多社区开发的方法和计算工作流，用于非绝热和量子动力学计算，例如轨迹表面跳变或Ehrenfest动力学，离散变量表示或轨迹引导波包传播方案等等。通过与激发态计算的电子结构代码的接口，Libra能够在扩展原子系统中建模量子非绝热过程。Libra可以作为系统评估各种非绝热动力学方法的框架，方法论原型库和应用材料研究的完整套件。在本文中，我们简要概述了Libra包及其影响。
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.