Science & ResearchSep 1, 2026
Accelerating dynamic simulations of photoexcited materials and their evolution by electron-informed machine learning
Nonadiabatic coupled electron-nuclear dynamics upon electronic excitation underpin the microscopic mechanism and rational modulation of diverse photoinduced functional phenomena in materials, yet their direct first-principles simulations…
Nonadiabatic coupled electron-nuclear dynamics upon electronic excitation underpin the microscopic mechanism and rational modulation of diverse photoinduced functional phenomena in materials, yet their direct first-principles simulations remain computationally demanding. Here we…
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