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

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

(2014) Tobias Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations

(2013) Sviataslau V. Kohut et al.   JOURNAL OF CHEMICAL PHYSICS

On asymptotic behavior of density functional theory

(2013) Wojciech Cencek et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans’ condition in self-interaction-corrected density-functional theory

(2013) P. Klüpfel et al.   PHYSICAL REVIEW A

Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives

(2013) Andreas Karolewski et al.   PHYSICAL REVIEW A

Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO

(2013) Markus Betzinger et al.   PHYSICAL REVIEW B

Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies

(2013) Eli Kraisler et al.   PHYSICAL REVIEW LETTERS

Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory

(2013) R. Armiento et al.   PHYSICAL REVIEW LETTERS

Constraining density functional approximations to yield self-interaction free potentials

(2012) Nikitas I. Gidopoulos et al.   JOURNAL OF CHEMICAL PHYSICS

Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory

(2012) D. Hofmann et al.   JOURNAL OF CHEMICAL PHYSICS

Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond

(2012) Prakash Verma 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

Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

(2012) Laxman Pandey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Using complex degrees of freedom in the Kohn-Sham self-interaction correction

(2012) D. Hofmann et al.   PHYSICAL REVIEW A

Integer particle preference during charge transfer in Kohn-Sham theory

(2012) D. Hofmann et al.   PHYSICAL REVIEW B

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

(2012) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

Kohn-Sham Self-Interaction Correction in Real Time

(2012) D. Hofmann et al.   PHYSICAL REVIEW LETTERS

Strong-field ionization of Li and Be: a time-dependent density functional theory with self-interaction correction

(2011) Dmitry A. Telnov et al.   CHEMICAL PHYSICS

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of a Combination of Local Hybrid Functionals with DFT-D3 Corrections for the Calculation of Thermochemical and Kinetic Data

(2011) Kolja Theilacker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: The case of LiF

(2011) Adi Makmal et al.   PHYSICAL REVIEW A

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential

(2011) Xavier Andrade et al.   PHYSICAL REVIEW LETTERS

Orbital Density Reconstruction for Molecules

(2011) M. Dauth et al.   PHYSICAL REVIEW LETTERS

Range-separated local hybrids

(2010) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Many-electron self-interaction and spin polarization errors in local hybrid density functionals

(2010) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

(2010) T. Körzdörfer 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

Local hybrids as a perturbation to global hybrid functionals

(2009) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans’ springs to life

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

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules

(2009) Adi Makmal et al.   Journal of Chemical Theory and Computation

Reconstruction of Density Functionals from Kohn−Sham Potentials by Integration along Density Scaling Paths

(2009) Alex P. Gaiduk et al.   Journal of Chemical Theory and Computation

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

(2009) A. Karolewski et al.   Journal of Chemical Theory and Computation

Local Hybrid Functionals with an Explicit Dependence on Spin Polarization†

(2009) Alexei V. Arbuznikov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps

(2009) Adi Makmal et al.   PHYSICAL REVIEW B

Relevance of core-valence interaction for electronic structure calculations with exact exchange

(2009) E. Engel   PHYSICAL REVIEW B

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

(2009) T. Körzdörfer et al.   PHYSICAL REVIEW B

Insulating Ground States of Transition-Metal Monoxides from Exact Exchange

(2009) E. Engel et al.   PHYSICAL REVIEW LETTERS

Self-interaction correction and the optimized effective potential

(2008) T. Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

(2008) Mary A. Rohrdanz 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

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

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

Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory

(2008) T. Körzdörfer et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS