Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

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

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

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Renormalization of Optical Excitations in Molecules near a Metal Surface

(2011) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW LETTERS

Fully self-consistent GW calculations for molecules

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

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY