Interpretable delta-learning of GW quasiparticle energies from GGA-DFT

Accurate prediction of the ionization potential and electron affinity energies of small molecules are important for many applications. Density functional theory (DFT) is computationally inexpensive, but can be very inaccurate for frontier orbital energies or ionization energies. The GW method is suf...

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Bibliografiske detaljer

Principais autores:	Artem Fediai, Patrick Reiser, Jorge Enrique Olivares Peña, Wolfgang Wenzel, Pascal Friederich
Format:	Artigo
Sprog:	Inglês
Udgivet:	IOP Publishing 2023-01-01
Serier:	Machine Learning: Science and Technology
Fag:	delta learning machine learning GW graph neural networks GGA-DFT
Online adgang:	https://doi.org/10.1088/2632-2153/acf545
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