On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals

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

(2015) DaDi Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Axel D. Becke   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

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation

(2013) Helen van Aggelen et al.   PHYSICAL REVIEW A

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

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

Failure of the random-phase-approximation correlation energy

(2012) Paula Mori-Sánchez et al.   PHYSICAL REVIEW A

Challenges for Density Functional Theory

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

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

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE