Structural manifestation of the delocalization error of density functional approximations: C4N+2 rings and C20 bowl, cage, and ring isomers

Second-Order Perturbation Theory with Fractional Charges and Fractional Spins

(2009) Aron J. Cohen et al.   Journal of Chemical Theory and Computation

On the electronic structure of small cyclic carbon clusters

(2008) Kazim E. Yousaf et al.   CHEMICAL PHYSICS

CCSD calculations on C14, C18, and C22 carbon clusters

(2008) Sundaram Arulmozhiraja et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid functionals with local range separation

(2008) Aliaksandr V. Krukau et al.   JOURNAL OF CHEMICAL PHYSICS

Delocalization errors in density functionals and implications for main-group thermochemistry

(2008) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

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