Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors

(2011) T. Körzdörfer   JOURNAL OF CHEMICAL PHYSICS

Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional

(2011) Yutaka Imamura et al.   JOURNAL OF CHEMICAL PHYSICS

Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14

(2010) Rajendra R. Zope et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness

(2010) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

(2010) J. M. García-Lastra et al.   JOURNAL OF CHEMICAL PHYSICS

Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach

(2010) Federico Gallino et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ensemblev-representableab initiodensity-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

(2010) Eli Kraisler et al.   PHYSICAL REVIEW A

Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne

(2010) Wim Klopper et al.   PHYSICAL REVIEW A

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

An improved long-range corrected hybrid functional with vanishing Hartree–Fock exchange at zero interelectronic distance (LC2gau-BOP)

(2009) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Rare-earth defect pairs in GaN:LDA+Ucalculations

(2009) Simone Sanna et al.   PHYSICAL REVIEW B

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

(2009) T. Körzdörfer et al.   PHYSICAL REVIEW B

Validity of the Slater-Janak transition-state model within theLDA+Uapproach

(2008) Simone Sanna et al.   PHYSICAL REVIEW B

Approximation to density functional theory for the calculation of band gaps of semiconductors

(2008) Luiz G. Ferreira et al.   PHYSICAL REVIEW B