The screened pseudo-charge repulsive potential in perturbed orbitals for band calculations by DFT+U

The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson–Crick Pairs

(2015) Alexandra E. Raeber et al.   Journal of Chemical Theory and Computation

4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides

(2015) Bolong Huang   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

(2015) A. J. Mannix et al.   SCIENCE

Combined hybrid functional and DFT+U calculations for metal chalcogenides

(2014) Mehmet Aras et al.   JOURNAL OF CHEMICAL PHYSICS

Study of CeO2 and Its Native Defects by Density Functional Theory with Repulsive Potential

(2014) Bolong Huang et al.   Journal of Physical Chemistry C

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

(2014) Antonio Prlj et al.   Journal of Physical Chemistry Letters

Theoretical unification of hybrid-DFT andDFT + Umethods for the treatment of localized orbitals

(2014) Viktor Ivády 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

Correlation Effects on Lattice Relaxation and Electronic Structure of ZnO within the GGA+U Formalism

(2013) Xinguo Ma et al.   Journal of Physical Chemistry C

Role of screening in the density functional applied to transition-metal defects in semiconductors

(2013) Viktor Ivády et al.   PHYSICAL REVIEW B

Electronic structure of the kagome staircase compounds Ni3V2O8and Co3V2O8

(2013) J. Laverock et al.   PHYSICAL REVIEW B

Band structure and phase stability of the copper oxides Cu2O, CuO, and Cu4O3

(2013) Markus Heinemann et al.   PHYSICAL REVIEW B

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

Electronic properties of lanthanide oxides from theGWperspective

(2012) Hong Jiang et al.   PHYSICAL REVIEW B

Angle-resolved photoemission and quasiparticle calculation of ZnO: The need fordband shift in oxide semiconductors

(2012) Linda Y. Lim et al.   PHYSICAL REVIEW B

Wurtzite Cu2ZnSnS4 nanocrystals: a novel quaternary semiconductor

(2011) Xiaotang Lu et al.   CHEMICAL COMMUNICATIONS

Control of the multiferroic transition in Ni3V2O8by transition metal doping

(2011) A. Kumarasiri et al.   PHYSICAL REVIEW B

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

Calculation of semiconductor band structures and defects by the screened exchange density functional

(2010) S. J. Clark et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Generalized Koopmans density functional calculations reveal the deep acceptor state ofNOin ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Kagome staircase compoundCo3V2O8in an applied magnetic field: Single-crystal neutron diffraction study

(2010) O. A. Petrenko et al.   PHYSICAL REVIEW B

LSDA+Umethod: A calculation of theUvalues at the Hartree-Fock level of approximation

(2010) Antonis N. Andriotis et al.   PHYSICAL REVIEW B

Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals

(2010) S. J. Clark et al.   PHYSICAL REVIEW B

First-principles study of oxygen vacancies inMgxZn1−xOalloys

(2010) Adisak Boonchun et al.   PHYSICAL REVIEW B

Screened exchange density functional applied to solids

(2010) Stewart J. Clark et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Transparent dense sodium

(2009) Yanming Ma et al.   NATURE

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

(2009) Stephan Lany et al.   PHYSICAL REVIEW B

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

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

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B

First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach

(2008) Tula R. Paudel et al.   PHYSICAL REVIEW B