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Learning Conical Intersections for Excited States Using Smooth Invariants

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If you have a question about this talk, please contact Eszter Varga-Umbrich .

Conical intersections play a crucial role in determining the dynamics of molecules and materials upon light excitation, molecular orbitals and material band structure. In the relevant context of high-dimensional non-smooth hyper-surfaces, common machine learning models perform poorly.

I this talk I will discuss recent work towards overcoming these issues by learning globally smooth invariant quantities from which the desired conical intersections can be reconstructed accurately.

This talk is part of the Lennard-Jones Centre series.

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MR4 (AL.08), CMS EPRG Energy & Environment Seminars Room S1, Alison Richard Building, Sidgwick Site, 7 West Road, Cambridge, CB3 9DT

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