GW quasiparticle bandgaps of anatase TiO2starting from DFT +U

Structural and Electronic Properties of Semiconductor-Sensitized Solar-Cell Interfaces

(2011) Christopher E. Patrick et al.   ADVANCED FUNCTIONAL MATERIALS

Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes

(2011) Natalia Martsinovich et al.   Energy & Environmental Science

DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs

(2011) M. E. Arroyo-de Dompablo et al.   JOURNAL OF CHEMICAL PHYSICS

Absorption Spectra and Excited State Energy Levels of the N719 Dye on TiO2 in Dye-Sensitized Solar Cell Models

(2011) Filippo De Angelis et al.   Journal of Physical Chemistry C

Photoemission Study of Azobenzene and Aniline Adsorbed on TiO2 Anatase (101) and Rutile (110) Surfaces

(2011) Shao-Chun Li et al.   Journal of Physical Chemistry C

G0W0band gap of ZnO: Effects of plasmon-pole models

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

O1score-level shifts at the anatase TiO2(101)/N3 photovoltaic interface: Signature of H-bonded supramolecular assembly

(2011) Christopher E. Patrick et al.   PHYSICAL REVIEW B

Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene

(2011) Elena Cannuccia et al.   PHYSICAL REVIEW LETTERS

Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure

(2010) X. Gonze et al.   ANNALEN DER PHYSIK

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

(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

Electron-Phonon Renormalization of the Direct Band Gap of Diamond

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW LETTERS

SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation

(2009) Layla Martin-Samos 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

GWquasiparticle corrections to theLDA+U∕GGA+Uelectronic structure of bcc hydrogen

(2008) Emmanouil Kioupakis et al.   PHYSICAL REVIEW B

Calculations of strain-modified anataseTiO2band structures

(2008) Lukas Thulin et al.   PHYSICAL REVIEW B

Electronic structure of point defects in controlled self-doping of theTiO2(110) surface: Combined photoemission spectroscopy and density functional theory study

(2008) Michael Nolan et al.   PHYSICAL REVIEW B

Ab InitioFinite-Temperature Excitons

(2008) Andrea Marini   PHYSICAL REVIEW LETTERS