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Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

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Roadmap on Machine Learning in Electronic Structure

Roadmap on Machine Learning in Electronic Structure

Kulik et al., IOP Electronic Structure DOI: 10.1088/2516-1075/ac572f (2022)

"A perspective roadmap that covers the present role and future perspective of machine learning in materials property prediction, the construction of accurate force fields, the solution of the many-body problem, and big data challenges."

Tue 22 Feb 2022, 21:34 | Tags: Materials structure search, machine learning, Density Functional Theory, computational materials science, deep learning, electronic structure

Physically inspired deep learning of molecular excitations and photoemission spectra

Physically inspired deep learning of molecular excitations and photoemission spectra

Julia Westermayr, Reinhard J. Maurer, Chemical Science 12, 10755-10764 (2021)

"In this work, we present a deep neural network that predicts charged quasiparticle excitations for large and complex organic molecules with a rich elemental diversity and a size well out of reach of accurate many body perturbation theory calculations."

Wed 07 Jul 2021, 14:53 | Tags: machine learning, SchNet, molecular electronics, many body perturbation theory, deep learning, Photoemission spectroscopy

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