Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

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

(2013) Fabio Caruso et al.   PHYSICAL REVIEW B

Benchmarking the Starting Points of the GW Approximation for Molecules

(2012) Fabien Bruneval et al.   Journal of Chemical Theory and Computation

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

(2012) Wei Chen et al.   PHYSICAL REVIEW B

Methodological aspects of the GW calculation of the carbon vacancy in 3C-SiC

(2011) Fabien Bruneval   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Understanding and correcting the spurious interactions in charged supercells

(2011) Samuel E. Taylor et al.   PHYSICAL REVIEW B

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

(2011) Audrius Alkauskas et al.   PHYSICAL REVIEW B

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

(2011) Christoph Friedrich et al.   PHYSICAL REVIEW B

Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia

(2011) Manish Jain et al.   PHYSICAL REVIEW LETTERS

Electrostatic interactions between charged defects in supercells

(2010) Christoph Freysoldt et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Defect levels through hybrid density functionals: Insights and applications

(2010) Audrius Alkauskas et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

(2010) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Many-bodyGWcalculation of the oxygen vacancy in ZnO

(2010) Stephan Lany et al.   PHYSICAL REVIEW B

Charged Oxygen Defects inSiO2: Going beyond Local and Semilocal Approximations to Density Functional Theory

(2010) L. Martin-Samos et al.   PHYSICAL REVIEW LETTERS

Many-Body Effects in the Excitation Spectrum of a Defect in SiC

(2010) Michel Bockstedte et al.   PHYSICAL REVIEW LETTERS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

(2009) Peter Broqvist et al.   PHYSICAL REVIEW B

GWApproximation of the Many-Body Problem and Changes in the Particle Number

(2009) Fabien Bruneval   PHYSICAL REVIEW LETTERS

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

(2009) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo 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

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS