Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

Fukui function and response function for nonlocal and fractional systems

(2013) Degao Peng et al.   JOURNAL OF CHEMICAL PHYSICS

A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree–Fock exchange

(2013) Xiao Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

(2013) Hong Jiang   JOURNAL OF CHEMICAL PHYSICS

Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction

(2013) Jeng-Da Chai et al.   PHYSICAL REVIEW LETTERS

Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies

(2013) Eli Kraisler et al.   PHYSICAL REVIEW LETTERS

Analytical evaluation of Fukui functions and real-space linear response function

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

(2012) Jonathan E. Moussa et al.   JOURNAL OF CHEMICAL PHYSICS

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

(2012) You-Sheng Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas

(2012) Rogelio Cuevas-Saavedra et al.   Journal of Chemical Theory and Computation

Curvature and Frontier Orbital Energies in Density Functional Theory

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

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character

(2011) Patrick Bultinck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On Koopmans’ theorem in density functional theory

(2010) Takao Tsuneda et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

(2010) Peter Deák 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

Efficient Band Gap Prediction for Solids

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

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

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