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

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

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

Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials

(2013) Ilya Grinberg et al.   NATURE

First-principles studies of spin-state crossovers of iron in perovskite

(2012) Renata M. Wentzcovitch et al.   EUROPEAN JOURNAL OF MINERALOGY

Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

(2012) A. Droghetti et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Curvature and Frontier Orbital Energies in Density Functional Theory

(2012) Tamar Stein et al.   Journal of Physical Chemistry Letters

U-calculation of the LSDA + Ufunctional using the hybrid B3LYP and HSE functionals

(2012) Antonis N. Andriotis et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Accurate potential energy surfaces with a DFT+U(R) approach

(2011) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals

(2011) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

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

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach

(2010) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Method for locating low-energy solutions withinDFT+U

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

Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer

(2010) U. G. E. Perera et al.   PHYSICAL REVIEW LETTERS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity

(2009) Heather J. Kulik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

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

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS

CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations

(2008) Min Huang et al.   Journal of Physical Chemistry C

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE