Libra: A modular software library for quantum nonadiabatic dynamics
Mohammad Shakiba, Brendan Smith, Wei Li, Matthew Dutra, Amber Jain, Xiang Sun, Sophya Garashchuk, Alexey V. Akimov
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.