An O(N3) implementation of Hedin's GW approximation for molecules

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

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

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

A Parallel Iterative Method for Computing Molecular Absorption Spectra

(2010) Peter Koval et al.   Journal of Chemical Theory and Computation

Diabatic states of a photoexcited retinal chromophore fromab initiomany-body perturbation theory

(2010) Marcin S. Kaczmarski et al.   PHYSICAL REVIEW B

Ab initiocalculations of electronic excitations: Collapsing spectral sums

(2010) J. A. Berger 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

On the Kohn–Sham density response in a localized basis set

(2009) Dietrich Foerster et al.   JOURNAL OF CHEMICAL PHYSICS

Optimal representation of the polarization propagator for large-scaleGWcalculations

(2009) P. Umari et al.   PHYSICAL REVIEW B

NumSBT: A subroutine for calculating spherical Bessel transforms numerically

(2008) J.D. Talman   COMPUTER PHYSICS COMMUNICATIONS

Elimination, in electronic structure calculations, of redundant orbital products

(2008) D. Foerster   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

The SIESTA method; developments and applicability

(2008) Emilio Artacho et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems

(2008) Amir Natan et al.   PHYSICAL REVIEW B