A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

Excitation energies along a range-separated adiabatic connection

(2014) Elisa Rebolini et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation

(2014) Dario Rocca et al.   Journal of Chemical Theory and Computation

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

(2014) David A. Egger et al.   Journal of Chemical Theory and Computation

Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

(2014) Sabine Körbel et al.   Journal of Chemical Theory and Computation

Fully self-consistentGWand quasiparticle self-consistentGWfor molecules

(2014) P. Koval et al.   PHYSICAL REVIEW B

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide

(2013) C. Faber et al.   JOURNAL OF CHEMICAL PHYSICS

Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene

(2013) Sahar Sharifzadeh et al.   Journal of Physical Chemistry Letters

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantitative molecular orbital energies within a G0W0 approximation

(2012) S. Sharifzadeh et al.   EUROPEAN PHYSICAL JOURNAL B

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies

(2012) Fabien Bruneval   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the Starting Points of the GW Approximation for Molecules

(2012) Fabien Bruneval et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives

(2012) Katsuki Okuno et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

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

Benchmark ofGWmethods for azabenzenes

(2012) Noa Marom et al.   PHYSICAL REVIEW B

Strategy for finding a reliable starting point forG0W0demonstrated for molecules

(2012) Thomas Körzdörfer et al.   PHYSICAL REVIEW B

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

(2012) F. Caruso et al.   PHYSICAL REVIEW B

Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles

(2012) Sahar Sharifzadeh et al.   PHYSICAL REVIEW B

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

(2012) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

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

(2011) X. Blase et al.   APPLIED PHYSICS LETTERS

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

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

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory

(2011) S. Sharma et al.   PHYSICAL REVIEW LETTERS

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

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

Fully self-consistent GW calculations for molecules

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

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE