Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited

Finite-size supercell correction schemes for charged defect calculations

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

Understanding and correcting the spurious interactions in charged supercells

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

Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism

(2010) Marc Torrent et al.   COMPUTER PHYSICS COMMUNICATIONS

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

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Band offset determination of the GaAs/GaAsN interface using the density functional theory method

(2008) H-P Komsa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

(2007) Marc Torrent et al.   COMPUTATIONAL MATERIALS SCIENCE