Related references
Note: Only part of the references are listed.On the relationship between bond-length alternation and many-electron self-interaction error
Thomas Koerzdoerfer et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
Monika Srebro et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren et al.
NEW JOURNAL OF PHYSICS (2012)
Strategy for finding a reliable starting point for G0W0 demonstrated for molecules
Thomas Koerzdoerfer et al.
PHYSICAL REVIEW B (2012)
Unified description of ground and excited states of finite systems: The self-consistent GW approach
F. Caruso et al.
PHYSICAL REVIEW B (2012)
PSI4: an open-source ab initio electronic structure program
Justin M. Turney et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
John S. Sears et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
On the relation between orbital-localization and self-interaction errors in the density functional theory treatment of organic semiconductors
T. Koerzdoerfer
JOURNAL OF CHEMICAL PHYSICS (2011)
Communication: Tailoring the optical gap in light-harvesting molecules
A. Karolewski et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
Thomas Koerzdoerfer et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
Natalia Kuritz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
He I Ultraviolet Photoelectron Spectroscopy of Benzene and Pyridine in Supersonic Molecular Beams Using Photoelectron Imaging
Suet-Yi Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Orbital tomography: Deconvoluting photoemission spectra of organic molecules
P. Puschnig et al.
PHYSICAL REVIEW B (2011)
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
X. Blase et al.
PHYSICAL REVIEW B (2011)
Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory
Noa Marom et al.
PHYSICAL REVIEW B (2011)
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW B (2011)
First-principles GW calculations for DNA and RNA nucleobases
Carina Faber et al.
PHYSICAL REVIEW B (2011)
Reliability of Hybrid Functionals in Predicting Band Gaps
Manish Jain et al.
PHYSICAL REVIEW LETTERS (2011)
Orbital Density Reconstruction for Molecules
M. Dauth et al.
PHYSICAL REVIEW LETTERS (2011)
Tuned Range-Separated Hybrids in Density Functional Theory
Roi Baer et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Range-separated local hybrids
Robin Haunschild et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors (vol 79, 201205, 2009)
T. Koerzdoerfer et al.
PHYSICAL REVIEW B (2010)
Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals
T. Koerzdoerfer et al.
PHYSICAL REVIEW B (2010)
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Tamar Stein et al.
PHYSICAL REVIEW LETTERS (2010)
Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc-self-interaction effects
Noa Marom et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2009)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
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
J. Sauther et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
Tamar Stein et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions
V. Havu et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2009)
When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors
T. Koerzdoerfer et al.
PHYSICAL REVIEW B (2009)
Hybrid functionals with local range separation
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Electronic structure of copper phthalocyanine: A comparative density functional theory study
Noa Marom et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Assessment of a middle-range hybrid functional
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Range Separation and Local Hybridization in Density Functional Theory
Thomas M. Henderson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Localization and delocalization errors in density functional theory and implications for band-gap prediction
Paula Mori-Sanchez et al.
PHYSICAL REVIEW LETTERS (2008)
The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Photoelectron spectroscopic study of the electronic band structure of polyfluorene and fluorene-arylamine copolymers at interfaces
Jaehyung Hwang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Many-electron self-interaction error in approximate density functionals
Paula Mori-Sanchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Electronic structure of Si(111)-bound alkyl monolayers: Theory and experiment
Lior Segev et al.
PHYSICAL REVIEW B (2006)
Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory
Navit Dori et al.
PHYSICAL REVIEW B (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Geometry and electronic structure of lead phthalocyanine: Quantum calculations via density-functional theory and photoemission measurements
N Papageorgiou et al.
PHYSICAL REVIEW B (2003)
Hole- and electron-vibrational couplings in oligoacene crystals:: Intramolecular contributions -: art. no. 275503
V Coropceanu et al.
PHYSICAL REVIEW LETTERS (2002)
Highest electron affinity as a predictor of cluster anion structures
L Kronik et al.
NATURE MATERIALS (2002)
Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials
DP Chong et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Collision energy resolved penning ionization electron spectroscopy of azines:: Anisotropic interaction of azines with He*(23S) atoms and assignments of ionic states
N Kishimoto et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Occupied and unoccupied electronic levels in organic π-conjugated molecules:: comparison between experiment and theory
IG Hill et al.
CHEMICAL PHYSICS LETTERS (2000)
Perspective on Density-functional theory for fractional particle number: derivative discontinuities of the energy Perdew JP, Parr RG, Levy M, Balduz JL Jr
YK Zhang et al.
THEORETICAL CHEMISTRY ACCOUNTS (2000)
Share Paper
