Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory

DOI10.1016/J.JCP.2016.01.034zbMath1349.81038OpenAlexW2256642227WikidataQ62660710 ScholiaQ62660710MaRDI QIDQ2375036

Nicholas Zabaras, Manuel Aldegunde, James R. Kermode

Publication date: 5 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2016.01.034

zbMATH Keywords

density functional theoryBayesianuncertainty quantificationexchange-correlation functional

Mathematics Subject Classification ID

Linear regression; mixed models (62J05) Bayesian inference (62F15) Quantum coherence, entanglement, quantum correlations (81P40)

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Uses Software

• GPAW
• PRMLT

Cites Work

• Computational probability. Algorithms and applications in the mathematical sciences.
• 10.1162/15324430152748236
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