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

Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies

(2013) Rahul Kar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

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

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Energies and Lifetimes of Temporary Anion States of Chloromethanes by Stabilized Koopmans’ Theorem in Long-Range Corrected Density Functional Theory

(2012) Hsiu-Yao Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory

(2012) Maria Hellgren et al.   PHYSICAL REVIEW A

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

Tuned Range-Separated Hybrids in Density Functional Theory

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

On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory

(2010) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

On Koopmans’ theorem in density functional theory

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

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo 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

The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies

(2009) Oleg Gritsenko et al.   CANADIAN JOURNAL OF CHEMISTRY

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange–correlation kernel in the common energy denominator approximation

(2009) Oleg V. Gritsenko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Physical signatures of discontinuities of the time-dependent exchange–correlation potential

(2009) Daniel Vieira et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation

(2008) K.J.H. Giesbertz et al.   CHEMICAL PHYSICS LETTERS

Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approach

(2008) Rajat K. Chaudhuri et al.   JOURNAL OF CHEMICAL PHYSICS

A revised electronic Hessian for approximate time-dependent density functional theory

(2008) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

(2008) Andrew M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Low-Lying Rydberg States of HCl

(2008) J. Pitarch-Ruiz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Discontinuity of the exchange-correlation potential: Support for assumptions used to find it

(2008) Espen Sagvolden 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

Charge Transfer, Double and Bond-Breaking Excitations with Time-Dependent Density Matrix Functional Theory

(2008) K. J. H. Giesbertz et al.   PHYSICAL REVIEW LETTERS