Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional

Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation

(2014) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

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

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials

(2014) Prakash Verma et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities

(2014) Tiago F. T. Cerqueira et al.   Journal of Chemical Theory and Computation

Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation

(2013) Hong Jiang   JOURNAL OF CHEMICAL PHYSICS

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

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

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

(2013) David Waroquiers et al.   PHYSICAL REVIEW B

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

(2013) Viktor Atalla et al.   PHYSICAL REVIEW B

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

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

Imaging the wave functions of adsorbed molecules

(2013) D. Luftner et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential

(2012) H Dixit et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Integer particle preference during charge transfer in Kohn-Sham theory

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

Precise response functions in all-electron methods: Application to the optimized-effective-potential approach

(2012) Markus Betzinger et al.   PHYSICAL REVIEW B

Strategy for finding a reliable starting point forG0W0demonstrated for molecules

(2012) Thomas Körzdörfer et al.   PHYSICAL REVIEW B

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom et al.   PHYSICAL REVIEW B

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B

Orbital Density Reconstruction for Molecules

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

Universal correction for the Becke–Johnson exchange potential

(2010) E. Räsänen et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate treatment of solids with the HSE screened hybrid

(2010) Thomas M. Henderson et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE 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

How to tell when a model Kohn–Sham potential is not a functional derivative

(2009) Alex P. Gaiduk et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

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

Temperature dependence of the dielectric permittivity of CaF2, BaF2and Al2O3: application to the prediction of a temperature-dependent van der Waals surface interaction exerted onto a neighbouring Cs(8P3/2) atom

(2009) Thierry Passerat de Silans et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Reconstruction of Molecular Orbital Densities from Photoemission Data

(2009) P. Puschnig et al.   SCIENCE

Orbital-dependent density functionals: Theory and applications

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