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Machine learning advent and derivative discontinuity of DFT functionals over gap state predictions among ACeO3 (A = Ba2+, Sr2+, Ca2+, Mg2+) proton conductors

D. Vignesh, Ela Rout

2023Computational Materials Science14 citationsDOI

Topics & Concepts

Hybrid functionalDensity functional theoryGeneralizationBand gapProtonStatistical physicsMaterials scienceDiscontinuity (linguistics)Stability (learning theory)Computational chemistryChemistryPhysicsChemical physicsComputer scienceCondensed matter physicsQuantum mechanicsMathematicsMachine learningMathematical analysisMachine Learning in Materials ScienceSolid-state spectroscopy and crystallographyMetal-Organic Frameworks: Synthesis and Applications
Machine learning advent and derivative discontinuity of DFT functionals over gap state predictions among ACeO3 (A = Ba2+, Sr2+, Ca2+, Mg2+) proton conductors | Litcius