Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si

(2010) Myrta Grüning 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

Density functional calculations on atomic and electronic structures of amorphous HfO2/Si(001) interface

(2009) G. H. Chen et al.   APPLIED PHYSICS LETTERS

The self-energy beyond GW: Local and nonlocal vertex corrections

(2009) P. Romaniello et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic and optical excitations inAgnclusters(n=1–8): Comparison of density-functional and many-body theories

(2009) Murilo L. Tiago et al.   PHYSICAL REVIEW B

Localized and Itinerant States in Lanthanide Oxides United byGW @ LDA+U

(2009) Hong Jiang et al.   PHYSICAL REVIEW LETTERS

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

Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

(2008) Peter Broqvist et al.   APPLIED PHYSICS LETTERS

Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

(2008) Patrick Rinke et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems

(2008) Fabien Bruneval et al.   PHYSICAL REVIEW B

Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method

(2008) P.-M. Anglade et al.   PHYSICAL REVIEW B

Band offsets of ultrathin high-κoxide films with Si

(2008) Eric Bersch et al.   PHYSICAL REVIEW B

Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors

(2008) Ricardo Gómez-Abal et al.   PHYSICAL REVIEW LETTERS

Band Offsets at theSi/SiO2Interface from Many-Body Perturbation Theory

(2008) R. Shaltaf et al.   PHYSICAL REVIEW LETTERS

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

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

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

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