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

Variational minimization of orbital-density-dependent functionals

(2015) Giovanni Borghi et al.   PHYSICAL REVIEW B

First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

(2015) Ngoc Linh Nguyen et al.   PHYSICAL REVIEW LETTERS

Koopmans-compliant functionals and their performance against reference molecular data

(2014) Giovanni Borghi et al.   PHYSICAL REVIEW B

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

(2014) Andrea Ferretti et al.   PHYSICAL REVIEW B

Self-consistentGW: All-electron implementation with localized basis functions

(2013) Fabio Caruso 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

Donor and acceptor levels of organic photovoltaic compounds from first principles

(2012) Ismaila Dabo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Maximally localized Wannier functions: Theory and applications

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

Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide

(2011) Christoph Friedrich et al.   PHYSICAL REVIEW B

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

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

On Koopmans’ theorem in density functional theory

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

Relationship between the random-phase approximation ground-state total energy andGWquasiparticle energy

(2010) Lin-Wang Wang   PHYSICAL REVIEW B

Generalized Koopmans density functional calculations reveal the deep acceptor state ofNOin ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach

(2010) Bi-Ching Shih et al.   PHYSICAL REVIEW LETTERS

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

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

The Calculated Ionization Potential and Electron Affinity of Cationic Cyanine Dyes

(2009) Juan C. Delgado et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional

(2009) Jan Wróbel et al.   PHYSICAL REVIEW B

Band structure of ZnO from resonant x-ray emission spectroscopy

(2008) A. R. H. Preston et al.   PHYSICAL REVIEW B

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

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS