Journal Article

FZJ-2026-04926

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Implementation and application of a DFT + U + V approach within the all-electron FLAPW method

Beida, W. (Corresponding author)FZJ* ; Bihlmayer, G.FZJ* ; Friedrich, C.FZJ* ; Michalicek, G.FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*

2026
Inst. Woodbury, NY

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Please use a persistent id in citations: doi:10.1103/7sqg-q7kr  doi:10.34734/FZJ-2026-04926

Abstract: We present an implementation of the density-functional theory DFT + U + V formalism within the all-electron full-potential linearized augmented–plane-wave (FLAPW) method as implemented in the FLEUR code.The DFT + U + V formalism extends DFT, supplemented by the on-site Coulomb interaction U , to address localcorrelation effects in localized states by incorporating intersite Coulomb interaction terms V . It holds promisefor improving charge and bond disproportionation, charge and orbital ordering, charge-density-wave formation,charge transfer, and the intersite correlation resulting from hybridization between states of neighboring sites in asolid. U and V parameters are obtained from first principles using the constrained random-phase approximation(cRPA) by employing two different atom basis representations to project the screened Coulomb interaction:the Wannier and the muffin–tin basis functions. We investigate in detail the impact of the V term for typicalcovalently bonded materials like graphene, for bulk semiconductors such as silicon and germanium, and forcharge-transfer insulators like NiO. Our results demonstrate an improvement in accuracy of specific propertiesacross these systems, providing a framework for describing materials with different interaction regimes. Wecompare our DFT + U + V results using our cRPA parameter sets with (i) previous DFT + U + V calculationsemploying pseudopotential approximations, (ii) experimental results, and (iii) our GW results.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. SFB 1238 C01 - Strukturinversionsasymmetrische Materie und Spin-Orbit-Phänomene mittels ab initio (C01) (319898210) (319898210)
3. MaX - MAterials design at the eXascale (101093374) (101093374)

Appears in the scientific report 2026

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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