Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

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

(2017) Chen Li et al.   JOURNAL OF CHEMICAL PHYSICS

Using Wannier functions to improve solid band gap predictions in density functional theory

(2016) Jie Ma et al.   Scientific Reports

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

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

Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations

(2015) Chen Li et al.   PHYSICAL REVIEW LETTERS

Scaling correction approaches for reducing delocalization error in density functional approximations

(2015) Xiao Zheng et al.   Science China-Chemistry

Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

(2014) Neil Qiang Su et al.   JOURNAL OF PHYSICAL CHEMISTRY A

One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation

(2014) Tobias Schmidt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Koopmans-compliant functionals and their performance against reference molecular data

(2014) Giovanni Borghi et al.   PHYSICAL REVIEW B

The flexible nature of exchange, correlation, and Hartree physics: Resolving “delocalization” errors in a “correlation free” density functional

(2013) Tim Gould 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

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

Comparison of the performance of exact-exchange-based density functional methods

(2012) Fenglai Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Challenges for Density Functional Theory

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

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

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

On Koopmans’ theorem in density functional theory

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

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

(2009) Abdul Rehaman Moughal Shahi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A benchmark theoretical study of the electron affinities of benzene and linear acenes

(2008) B. Hajgató et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Species with negative electron affinity and standard DFT methods. Finding the valence anions

(2008) Marcelo Puiatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

(2008) John P. Perdew et al.   PHYSICAL REVIEW A

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