Related references
Note: Only part of the references are listed.Benchmarking the Starting Points of the GW Approximation for Molecules
Fabien Bruneval et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Self-consistent GW: All-electron implementation with localized basis functions
Fabio Caruso et al.
PHYSICAL REVIEW B (2013)
Methodological aspects of the GW calculation of the carbon vacancy in 3C-SiC
Fabien Bruneval
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2012)
Finite-size supercell correction schemes for charged defect calculations
Hannu-Pekka Komsa et al.
PHYSICAL REVIEW B (2012)
Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory
Wei Chen et al.
PHYSICAL REVIEW B (2012)
Electrostatic interactions between charged defects in supercells
Christoph Freysoldt et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)
Defect levels through hybrid density functionals: Insights and applications
Audrius Alkauskas et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)
Understanding and correcting the spurious interactions in charged supercells
Samuel E. Taylor et al.
PHYSICAL REVIEW B (2011)
Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case
Audrius Alkauskas et al.
PHYSICAL REVIEW B (2011)
Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
Christoph Friedrich et al.
PHYSICAL REVIEW B (2011)
Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia
Manish Jain et al.
PHYSICAL REVIEW LETTERS (2011)
Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term
Hannu-Pekka Komsa et al.
PHYSICAL REVIEW B (2010)
Many-body GW calculation of the oxygen vacancy in ZnO
Stephan Lany et al.
PHYSICAL REVIEW B (2010)
Charged Oxygen Defects in SiO2: Going beyond Local and Semilocal Approximations to Density Functional Theory
L. Martin-Samos et al.
PHYSICAL REVIEW LETTERS (2010)
Many-Body Effects in the Excitation Spectrum of a Defect in SiC
Michel Bockstedte et al.
PHYSICAL REVIEW LETTERS (2010)
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels
Peter Broqvist et al.
PHYSICAL REVIEW B (2009)
GW Approximation of the Many-Body Problem and Changes in the Particle Number
Fabien Bruneval
PHYSICAL REVIEW LETTERS (2009)
Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the GW Approach for the Silicon Self-Interstitial
Patrick Rinke et al.
PHYSICAL REVIEW LETTERS (2009)
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
Christoph Freysoldt et al.
PHYSICAL REVIEW LETTERS (2009)
Electrostatics in periodic boundary conditions and real-space corrections
Ismaila Dabo et al.
PHYSICAL REVIEW B (2008)
Fractional charge perspective on the band gap in density-functional theory
Aron J. Cohen et al.
PHYSICAL REVIEW B (2008)
Defect energy levels in density functional calculations: Alignment and band gap problem
Audrius Alkauskas et al.
PHYSICAL REVIEW LETTERS (2008)
Localization and delocalization errors in density functional theory and implications for band-gap prediction
Paula Mori-Sanchez et al.
PHYSICAL REVIEW LETTERS (2008)
Oxygen vacancy in monoclinic HfO2:: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments
Peter Broqvist et al.
APPLIED PHYSICS LETTERS (2006)
Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)
Magnus Hedstroem et al.
PHYSICAL REVIEW LETTERS (2006)
Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)
Jochen Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant
CWM Castleton et al.
PHYSICAL REVIEW B (2006)
Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory
OA Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
First-principles calculations for defects and impurities: Applications to III-nitrides
CG Van de Walle et al.
JOURNAL OF APPLIED PHYSICS (2004)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)