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.

We look at functionals that generalize across much of chemistry.

Team

Prof. Dr. Andreas Dreuw

Principal Investigator (Heidelberg University)

Phone: +49 6221 5414735

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T.T.-Prof. Dr. Pascal Friederich

Principal Investigator (Karlsruhe Institute of Technology)

Phone: +49 721 60844764

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Prof. Dr. Fred Hamprecht

Principal Investigator (Heidelberg University)

Phone: +49 6221 5414803

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Roman Thomas Remme

PhD Student (Heidelberg University)

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