The local projection in the density functional theory plus U approach: A critical assessment

First-principles approaches for strongly correlated materials: A theoretical chemistry perspective

(2015) Hong Jiang   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Perspective: Treating electron over-delocalization with the DFT+U method

(2015) Heather J. Kulik   JOURNAL OF CHEMICAL PHYSICS

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

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

γ−αIsostructural Transition in Cerium

(2013) Nicola Lanatà et al.   PHYSICAL REVIEW LETTERS

Importance of anisotropic Coulomb interactions and exchange to the band gap and antiferromagnetism ofβ-MnO2from DFT+U

(2012) D. A. Tompsett et al.   PHYSICAL REVIEW B

HubbardUand Hund exchangeJin transition metal oxides: Screening versus localization trends from constrained random phase approximation

(2012) Loïg Vaugier et al.   PHYSICAL REVIEW B

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

(2011) Suzanne Lutfalla et al.   Journal of Chemical Theory and Computation

Subspace representations inab initiomethods for strongly correlated systems

(2011) David D. O’Regan et al.   PHYSICAL REVIEW B

Extended DFT +U+Vmethod with on-site and inter-site electronic interactions

(2010) Vivaldo Leiria Campo Jr et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Projector self-consistentDFT+Uusing nonorthogonal generalized Wannier functions

(2010) David D. O’Regan et al.   PHYSICAL REVIEW B

Stability of oxygen point defects inUO2by first-principlesDFT+Ucalculations: Occupation matrix control and Jahn-Teller distortion

(2010) Boris Dorado et al.   PHYSICAL REVIEW B

Jdependence in theLSDA+Utreatment of noncollinear magnets

(2010) Eric Bousquet et al.   PHYSICAL REVIEW B

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Method for locating low-energy solutions withinDFT+U

(2010) B. Meredig et al.   PHYSICAL REVIEW B

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications

(2009) XiaoYu Deng et al.   PHYSICAL REVIEW B

DFT+Ucalculations of the ground state and metastable states of uranium dioxide

(2009) Boris Dorado et al.   PHYSICAL REVIEW B

Anisotropy and magnetism in theLSDA+Umethod

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

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+

(2008) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Representations of the occupation number matrix on the LDA/GGA+Umethod

(2008) C Tablero   JOURNAL OF PHYSICS-CONDENSED MATTER

γandβcerium:LDA+Ucalculations of ground-state parameters

(2008) B. Amadon et al.   PHYSICAL REVIEW B

Screened Coulomb interaction in the maximally localized Wannier basis

(2008) Takashi Miyake et al.   PHYSICAL REVIEW B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE