Elements: QC Lab: Accessible and Flexible Quantum-Classical Simulation Software for Excited--State Dynamics of Molecules and Materials

Northwestern University At Chicago, Evanston IL

Investigators

Abstract

This project develops software that simulates how electronic quantum excitations evolve in molecules and materials, which governs the behavior of molecules and materials as functional components in next-generation electronic, optoelectronic, and quantum information devices. Whereas time-independent quantum simulations of electrons are reasonably well-established, researchers remain very limited in the ability to model how electrons transiently move as a result of their interactions with nuclei. This project aims to expedite progress in the development and adoption of new methods that evaluate such interactions by describing the motion of electrons quantum-mechanically and that of the nuclei classically. This is achieved through simulation software in combination with an online platform that facilitates community participation. This endeavor helps establish a mature cyberinfrastructure for predictive and routine-based simulations of electronic quantum dynamics, enabling the controlling and harnessing of such dynamics for applications in a wide variety of realms, including light-harvesting, information technology, and health care. This project aims to transform the way excited-state dynamics simulations are developed, adopted, and applied within the scientific community. Excited-state dynamics simulations are playing an increasingly important role in predicting and interpreting phenomena that define the frontier of research in chemistry, physics, and materials science. A leading approach for such simulations is based on separating dynamical phenomena into classical nuclear motion and quantum-mechanical electronic motion, which optimally balances accuracy and computational feasibility. There is no unique method for implementing such a quantum–classical (QC) approach, similarly to density functional theory not having a unique functional. Yet while a broad variety of functionals are widely available to the community, the delivery of QC methods remains lacking. This project involves the development of a much-needed software framework, QC Lab, that unifies QC method developments and applications. The software will take the form of a Python package for easy integration in research projects and offers unprecedented flexibility by relying on abstract QC dynamical equations at its core level and allowing sets of methods and models to be combinatorially paired with full compatibility. A major effort is to build a community engagement infrastructure that (a) fosters community contributions to the methods and models; and (b) promotes QC Lab as a learning tool for QC dynamics to the next generation of scientists. This award by the Office of Advanced Cyberinfrastructure is jointly supported by the Division of Chemistry in the Mathematical and Physical Sciences Directorate. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.