Project 5: Enabling Orbital-Free Density Functional Theory using Machine Learning
15. December 2021
The aim of this project is to speed up quantum chemical computations by replacing expensive-to-compute quantities by predictions from machine learning. The quantities of interest are invariant to or equivariant with translation and orientation, so the deep learning architectures will be imbued with these symmetries by construction.
Team
Prof. Dr. Andreas Dreuw
Lead Principal Investigator (IWR, Heidelberg University)
Phone: +49 6221 5414735
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T.T.-Prof. Dr. Pascal Friederich
Lead Principal Investigator (Karlsruhe Institute of Technology)
Phone: +49 721 60844764
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Prof. Dr. Fred Hamprecht
Lead Principal Investigator (IWR, Heidelberg University)
Phone: +49 6221 5414803
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