Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

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

Energy surface, chemical potentials, Kohn–Sham energies in spin-polarized density functional theory

(2010) T. Gál et al.   JOURNAL OF CHEMICAL PHYSICS

Universal correction for the Becke–Johnson exchange potential

(2010) E. Räsänen et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an All-Around Semilocal Potential for Electronic Exchange

(2010) Micael J. T. Oliveira et al.   Journal of Chemical Theory and Computation

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

(2010) Peter Deák et al.   PHYSICAL REVIEW B

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma 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

Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory

(2010) N. N. Lathiotakis et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory

(2010) Andreas Dreuw et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

How to tell when a model Kohn–Sham potential is not a functional derivative

(2009) Alex P. Gaiduk et al.   JOURNAL OF CHEMICAL PHYSICS

Reconstruction of Density Functionals from Kohn−Sham Potentials by Integration along Density Scaling Paths

(2009) Alex P. Gaiduk et al.   Journal of Chemical Theory and Computation

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

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

(2007) Micael J.T. Oliveira et al.   COMPUTER PHYSICS COMMUNICATIONS