Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

First Principles Calculations on Oxide-Based Heterogeneous Catalysts and Photocatalysts: Problems and Advances

(2014) Gianfranco Pacchioni   CATALYSIS LETTERS

Dielectric-dependent screened Hartree–Fock exchange potential and Slater-formula with Coulomb-hole interaction for energy band structure calculations

(2014) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

The Stability, Electronic Structure, and Optical Property of TiO2 Polymorphs

(2014) Tong Zhu et al.   Journal of Physical Chemistry C

Effect of Alkali Metals Interstitial Doping on Structural and Electronic Properties of WO3

(2014) Sergio Tosoni et al.   Journal of Physical Chemistry C

Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: A First-Principles Study

(2014) Yuan Ping et al.   Journal of Physical Chemistry C

Alignment of energy levels in dye/semiconductor interfaces byGWcalculations: Effects due to coadsorption of solvent molecules

(2014) Carla Verdi et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

(2013) Yuan Ping et al.   CHEMICAL SOCIETY REVIEWS

Energy-level alignment in organic dye-sensitized TiO2 from GW calculations

(2013) P. Umari et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiparticle semiconductor band structures including spin–orbit interactions

(2013) Brad D Malone et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter

(2013) David Koller et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2013) Wei Chen et al.   PHYSICAL REVIEW B

Gap renormalization of molecular crystals from density-functional theory

(2013) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Optical properties of tungsten trioxide from first-principles calculations

(2013) Yuan Ping et al.   PHYSICAL REVIEW B

Brookite, the Least Known TiO2 Photocatalyst

(2013) Agatino Di Paola et al.   Catalysts

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

(2012) Jonathan E. Moussa et al.   JOURNAL OF CHEMICAL PHYSICS

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modeling with Hybrid Density Functional Theory the Electronic Band Alignment at the Zinc Oxide–Anatase Interface

(2012) José C. Conesa   Journal of Physical Chemistry C

Electronic and magnetic properties of Ti2O3, Cr2O3, and Fe2O3calculated by the screened exchange hybrid density functional

(2012) Yuzheng Guo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

GW quasiparticle bandgaps of anatase TiO2starting from DFT +U

(2012) Christopher E Patrick et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A DFT-D study of structural and energetic properties of TiO2modifications

(2012) Jonas Moellmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The electronic structure and optical response of rutile, anatase and brookite TiO2

(2012) M Landmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Brookite versus anatase TiO2photocatalysts: phase transformations and photocatalytic activities

(2012) Tarek A. Kandiel et al.   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Prediction of optical properties ofFcenters in oxides from quasiparticle excitations

(2012) Sergio Tosoni et al.   PHYSICAL REVIEW B

Role of nonlocal exchange in the electronic structure of correlated oxides

(2012) Federico Iori 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

All-electron hybrid functionals wurtzite ZnO bandgap calculations

(2011) Rundong Wan et al.   CHEMICAL PHYSICS LETTERS

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS

The ETSF: An e-Infrastructure That Bridges Simulations and Experiments

(2011) Anne Matsuura et al.   COMPUTING IN SCIENCE & ENGINEERING

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

(2011) Suzanne Lutfalla et al.   Journal of Chemical Theory and Computation

Choice of U for DFT+U Calculations for Titanium Oxides

(2011) Zhenpeng Hu et al.   Journal of Physical Chemistry C

Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

(2011) Fenggong Wang et al.   Journal of Physical Chemistry C

Band gap engineering of bulk ZrO2 by Ti doping

(2011) Federico Gallino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

G0W0band gap of ZnO: Effects of plasmon-pole models

(2011) M. Stankovski et al.   PHYSICAL REVIEW B

Polaronic effects in TiO2calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping

(2011) Peter Deák et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques 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

Reliability of Hybrid Functionals in Predicting Band Gaps

(2011) Manish Jain et al.   PHYSICAL REVIEW LETTERS

Charge generation layers comprising transition metal-oxide/organic interfaces: Electronic structure and charge generation mechanism

(2010) J. Meyer et al.   APPLIED PHYSICS LETTERS

Energy band structure calculations based on screened Hartree–Fock exchange method: Si, AlP, AlAs, GaP, and GaAs

(2010) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

The Relevance of Dispersion Interactions for the Stability of Oxide Phases

(2010) José C. Conesa   Journal of Physical Chemistry C

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

(2010) Peter Broqvist et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Defect levels through hybrid density functionals: Insights and applications

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

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

(2010) Myrta Grüning et al.   PHYSICAL REVIEW B

Optical spectra of ZnO in the far ultraviolet: First-principles calculations and ellipsometric measurements

(2010) Paola Gori et al.   PHYSICAL REVIEW B

Electronic band structure of zirconia and hafnia polymorphs from theGWperspective

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Self-energy and excitonic effects in the electronic and optical properties ofTiO2crystalline phases

(2010) Letizia Chiodo et al.   PHYSICAL REVIEW B

Quasiparticle and optical properties of rutile and anataseTiO2

(2010) Wei Kang et al.   PHYSICAL REVIEW B

Hybrid functional studies of the oxygen vacancy inTiO2

(2010) A. Janotti et al.   PHYSICAL REVIEW B

Electron-Phonon Renormalization of the Direct Band Gap of Diamond

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW LETTERS

Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach

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

Role of the deep-lying electronic states of MoO3 in the enhancement of hole-injection in organic thin films

(2009) M. Kröger et al.   APPLIED PHYSICS LETTERS

First principles band structure calculations based on self-consistent screened Hartree–Fock exchange potential

(2009) Tomomi Shimazaki et al.   JOURNAL OF CHEMICAL PHYSICS

Energy Level Alignment of a Zinc(II) Tetraphenylporphyrin Dye Adsorbed onto TiO2(110) and ZnO(112̅0) Surfaces

(2009) Sylvie Rangan et al.   Journal of Physical Chemistry C

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

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

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

(2009) Jan Wróbel et al.   PHYSICAL REVIEW B

Heterogeneous photocatalyst materials for water splitting

(2008) Akihiko Kudo et al.   CHEMICAL SOCIETY REVIEWS

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solar hydrogen production with nanostructured metal oxides

(2008) Roel van de Krol et al.   JOURNAL OF MATERIALS CHEMISTRY

Electronic Surface Level Positions of WO3Thin Films for Photoelectrochemical Hydrogen Production

(2008) L. Weinhardt et al.   Journal of Physical Chemistry C

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculations of strain-modified anataseTiO2band structures

(2008) Lukas Thulin et al.   PHYSICAL REVIEW B

Band offsets of ultrathin high-κoxide films with Si

(2008) Eric Bersch et al.   PHYSICAL REVIEW B

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