Chronus Quantum (ChronusQ) facilitates the paradigm shift in computational spectroscopy by introducing explicit treatment of time-domain quantum dynamics and relativistic electronic structure theory supported by a high-performance computational platform that integrates reusable and inter-operable software components into a joint modeling-analysis platform. The strategy for the development of the ChornusQ framework is to cohesively integrate essential components of advanced quantum theory inside a self-contained and highly scalable software package. Meanwhile, the ChornusQ framework maximizes the use of efficient computational algorithms and libraries developed by other research teams. Accordingly, ChornusQ provides a common interface to other widely used open-source and commercial quantum mechanical computational packages to provide access to additional highly optimized functionality. I will also present several recent scientific highlights that are enabled by ChronusQ, including spin-phase transition driven by a magnetic field, L-edge spectroscopy, and time-resolved multi-dimensional electronic spectroscopy.

Chronus quantum: Next-generation modular quantum chemistry codes

2019 Spring National Meeting

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