Multiscale Nuclear-Electronic Orbital Quantum Dynamics in Complex Environments

Summary

This project addressed the challenge of accurately simulating coupled nuclear-electronic dynamics, crucial for understanding renewable energy conversion processes like electrocatalysis and photoexcitation, which occur in complex chemical environments. The approach involved developing advanced theoretical and computational capabilities for multiscale nuclear-electronic orbital (NEO) quantum dynamics and creating high-performance, open-source software. The project is completed at Yale University, having successfully developed and applied NEO methods to various systems, significantly improving the ability to model complex chemical reactions with quantum mechanical precision.

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