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Performance and Algorithms Research

SciDAC-5 SAP: DECODE

Data-driven Exascale Control of Optically Driven Excitations in Chemical and Material Systems

This Science Application Partnership (SAP) project aims to harness exascale computing and non-conventional machine-learning approaches in order to design tailored optical excitations for controlling electron-driven dynamics in chemical/material systems using real-time time-dependent density functional theory (RT-TDDFT).