Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system si...

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Bibliographische Detailangaben

Hauptverfasser:	Pathrudkar, Shashank, Thiagarajan, Ponkrshnan, Agarwal, Shivang, Banerjee, Amartya S, Ghosh, Susanta
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Computational Physics Physics - Disordered Systems and Neural Networks Physics - Materials Science Physics - Quantum Physics
Online-Zugang:	Volltext bestellen
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