Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Simple Approximate Physical Orbitals forGWQuasiparticle Calculations

(2011) Georgy Samsonidze et al.   PHYSICAL REVIEW LETTERS

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory

(2010) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

GW quasiparticle spectra from occupied states only

(2010) P. Umari et al.   PHYSICAL REVIEW B

Ab initiocalculations of electronic excitations: Collapsing spectral sums

(2010) J. A. Berger et al.   PHYSICAL REVIEW B

GW method with the self-consistent Sternheimer equation

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach

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

Levels of self-consistency in the GW approximation

(2009) Adrian Stan et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory

(2009) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Iterative calculations of dielectric eigenvalue spectra

(2009) Hugh F. Wilson et al.   PHYSICAL REVIEW B

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient iterative method for calculations of dielectric matrices

(2008) Hugh F. Wilson et al.   PHYSICAL REVIEW B

Dielectric Properties of Ice and Liquid Water from First-Principles Calculations

(2008) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

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