From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach

Comment on “Kohn-Sham exchange-correlation potentials from second-order reduced density matrices” [J. Chem. Phys. 143, 244116 (2015)]

(2016) Evert Jan Baerends et al.   JOURNAL OF CHEMICAL PHYSICS

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

(2016) Jaechang Lim et al.   JOURNAL OF CHEMICAL PHYSICS

On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies

(2016) O. V. Gritsenko et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Band Gaps with Hybrid Density Functionals

(2016) Alejandro J. Garza et al.   Journal of Physical Chemistry Letters

Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic–Inorganic Halide Perovskites

(2016) Mohnish Pandey et al.   Journal of Physical Chemistry Letters

Resolution of the Band Gap Prediction Problem for Materials Design

(2016) Jason M. Crowley et al.   Journal of Physical Chemistry Letters

Time-dependent Dyson orbital theory

(2016) O. V. Gritsenko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Origin of the step structure of molecular exchange–correlation potentials

(2016) Sviataslau V. Kohut et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Real-space representation of electron correlation in π-conjugated systems

(2015) Jian Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

(2015) Filip A. Rasmussen et al.   Journal of Physical Chemistry C

Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals

(2015) Jaewook Kim et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

(2014) Eli Kraisler et al.   JOURNAL OF CHEMICAL PHYSICS

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

(2014) Ivano E. Castelli et al.   Advanced Energy Materials

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quasiparticle GW calculations for solids, molecules, and two-dimensional materials

(2013) Falco Hüser et al.   PHYSICAL REVIEW B

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

Exact exchange-correlation potential of an ionic Hubbard model with a free surface

(2013) V. Brosco et al.   Scientific Reports

Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies

(2012) Jun Yan et al.   PHYSICAL REVIEW B

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

(2012) P. Elliott et al.   PHYSICAL REVIEW LETTERS

Challenges for Density Functional Theory

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

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Ionization potentials and conditional amplitudes

(2010) Geoffrey Hunter   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Exact Kohn–Sham potential of strongly correlated finite systems

(2009) N. Helbig et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model

(2009) David G. Tempel et al.   Journal of Chemical Theory and Computation