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Density Functional Theory plus Hubbard U

technology9 mentionslast seen Nov 11, 2026

A computational technique used for the simulation of transition-metal and lanthanide bearing crystals.

Relationships 11

Density Functional Theory plus Hubbard Udepends onHubbard correction95% confidence1 source
Density Functional Theory plus Hubbard Uapplies tomonolayer MnBi₂Te₄90% confidence1 source
WSe2depends onDensity Functional Theory plus Hubbard U90% confidence1 source
molybdenum diselenidedepends onDensity Functional Theory plus Hubbard U90% confidence1 source
NixNbS2depends onDensity Functional Theory plus Hubbard U88% confidence1 source
Density Functional Theory plus Hubbard Udepends ondensity-functional perturbation theory85% confidence1 source
density-functional theorydepends onDensity Functional Theory plus Hubbard U85% confidence1 source
Density Functional Theory plus Hubbard Udepends onPAW potential80% confidence1 source
Density Functional Theory plus Hubbard Udepends onpseudopotential80% confidence1 source
Density Functional Theory plus Hubbard Udepends onHSE06 hybrid functional80% confidence1 source
Density Functional Theory plus Hubbard Uimplementsgeneralized Kohn-Sham framework75% confidence1 source

Density Functional Theory plus Hubbard U

Relationship

NixNbS2depends onDensity Functional Theory plus Hubbard U

88% confidence1 supporting mentions

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Sources 1

preprintarXivNov 6, 2026Interplay of Ni Order and Local Moments in Intercalated NixNbS2
in DFT+$U$ calculations, in which the Ni spin is partly delocalized onto the surrounding S ligands