Local screened Coulomb correction approach to strongly correlated d-electron systems

Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors

(2018) Zhi-Hao Cui et al.   Journal of Physical Chemistry Letters

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

(2016) Yue-Chao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

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

Effect of electron correlation on the electronic structure and spin-lattice coupling of high-Tccuprates: Quantum Monte Carlo calculations

(2014) Lucas K. Wagner et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

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

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

Density functionals for static, dynamical, and strong correlation

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO

(2013) Roland Gillen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

First-principles calculations of dynamical screened interactions for the transition metal oxidesMO (M=Mn, Fe, Co, Ni)

(2013) R. Sakuma 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

Electronic Entanglement in Late Transition Metal Oxides

(2012) Patrik Thunström et al.   PHYSICAL REVIEW LETTERS

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

Intra- and Interatomic Spin Interactions by the Density Functional Theory plusUApproach: A Critical Assessment

(2011) Yachao Zhang et al.   Journal of Chemical Theory and Computation

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

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Performance of plane-wave-based LDA+Uand GGA+Uapproaches to describe magnetic coupling in molecular systems

(2009) Pablo Rivero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multipole decomposition ofLDA+Uenergy and its application to actinide compounds

(2009) Fredrik Bultmark et al.   PHYSICAL REVIEW B

Anisotropy and magnetism in theLSDA+Umethod

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

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS

γandβcerium:LDA+Ucalculations of ground-state parameters

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