Excited states dynamics is of critical importance to many materials, such as solar cells, photocatalysts, photo-actuated molecular switches or photochromic systems. Electron-hole recombination, interfacial charge transfer, nonradiative energy relaxation, photoinduced nuclear reorganization and bond breaking all require accounting for nonadiabatic dynamics. Nuclear tunneling and phonon-induced decoherence constitute the quantum nuclear effects that may lead to non-trivial effects in electron-nuclear dynamics and can provide the basis for new approaches to energy materials design. Understanding details of quantum dynamics at the atomistic level requires advanced tools and methodologies.<br/>To provide a platform for the development and testing of new methodologies for quantum dynamics we have been developing an infrastructure of open-source codes, the Quantum Dynamics Hub, https://github.com/Quantum-Dynamics-Hub. The core of the infrastructure is currently represented by the Libra software - a versatile library of modular components for methodology development, applied atomistic computations, and teaching. Over the last couple of years, Libra has been continuously extended with new capabilities and features, reaching now over 70,000 lines of the original codebase and over 20,000 lines of examples and tutorials code. Since its inception in 2015, Libra has been utilized in numerous methodology development projects and has become the core of the application-oriented Pyxaid2 and Libra-X packages.<br/>In this presentation, I will showcase the design principles and philosophy of the Libra package and will discuss the ecosystem of software it depends on and can be used in. The strategy of dual C++/Python interface and its advantages for methodology development and practical computations will be discussed. I will show how these features are utilized to unify the interface of the nonadiabatic and dynamical modules and allow users (including the methodology developers) to involve the same procedures in a diverse range of contexts such as for studying model problems, performing simulations with built-in atomistic electronic structure calculations, or with the third-party community-developed software. New developments regarding integration of Libra with the community-developed methodologies for SC-IVR and Bohmian dynamics will be highlighted.<br/>

Advancing methodologies and software for quantum dynamics in materials

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.