Strategy for finding a reliable starting point forG0W0demonstrated for molecules

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors

(2011) T. Körzdörfer   JOURNAL OF CHEMICAL PHYSICS

He I Ultraviolet Photoelectron Spectroscopy of Benzene and Pyridine in Supersonic Molecular Beams Using Photoelectron Imaging

(2011) Suet-Yi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom et al.   PHYSICAL REVIEW B

Orbital tomography: Deconvoluting photoemission spectra of organic molecules

(2011) P. Puschnig et al.   PHYSICAL REVIEW B

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

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

Electronic structure of dye-sensitized TiO2clusters from many-body perturbation theory

(2011) Noa Marom et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Orbital Density Reconstruction for Molecules

(2011) M. Dauth et al.   PHYSICAL REVIEW LETTERS

Valence electronic properties of porphyrin derivatives

(2010) G. Stenuit et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Erratum: When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors [Phys. Rev. B79, 201205 (2009)]

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

GW quasiparticle spectra from occupied states only

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

Fully self-consistent GW calculations for molecules

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Gas phase and bulk ultraviolet photoemission spectroscopy of 3,4,9,10-perylene-tetracarboxylic dianhydride, 1,4,5,8-naphthalene-tetracarboxylic dianhydride, and 1,8-naphthalene-dicarboxylic anhydride

(2009) J. Sauther et al.   JOURNAL OF CHEMICAL PHYSICS

When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors

(2009) T. Körzdörfer et al.   PHYSICAL REVIEW B

Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects

(2008) Noa Marom et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Electronic structure of copper phthalocyanine: A comparative density functional theory study

(2008) Noa Marom et al.   JOURNAL OF CHEMICAL PHYSICS