A local-orbital density functional formalism for a many-body atomic Hamiltonian: Hubbard–Hund’s coupling and DFT + U functional

DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments

(2019) M. Shishkin et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO2

(2019) S. L. Dudarev et al.   Physical Review Materials

Understanding the incorporating effect of Co 2+ /Co 3+ in NiFe-layered double hydroxide for electrocatalytic oxygen evolution reaction

(2018) Yongmin Bi et al.   JOURNAL OF CATALYSIS

The Role of Composition of Uniform and Highly Dispersed Cobalt Vanadium Iron Spinel Nanocrystals for Oxygen Electrocatalysis

(2018) Kalapu Chakrapani et al.   ACS Catalysis

Reformulation ofDFT+Uas a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

(2015) Luis A. Agapito et al.   Physical Review X

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

First-principles study of electronic and structural properties of CuO

(2011) Burak Himmetoglu et al.   PHYSICAL REVIEW B

Strong Correlations from Hund’s Coupling

(2011) Antoine Georges et al.   Annual Review of Condensed Matter Physics

Anisotropy and magnetism in theLSDA+Umethod

(2009) Erik R. Ylvisaker et al.   PHYSICAL REVIEW B

Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO

(2009) C. Rödl et al.   PHYSICAL REVIEW B