Related references
Note: Only part of the references are listed.Numerical aspects of real-space approaches to strong-field electron dynamics
Astrid S. de Wijn et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2007)
Local hybrid exchange-correlation functionals based on the dimensionless density gradient
Alexei V. Arbuznikov et al.
CHEMICAL PHYSICS LETTERS (2007)
Energy band-gap engineering of graphene nanoribbons
Melinda Y. Han et al.
PHYSICAL REVIEW LETTERS (2007)
First-principles approach to noncollinear magnetism:: Towards spin dynamics
S. Sharma et al.
PHYSICAL REVIEW LETTERS (2007)
Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation
Michael Mundt et al.
PHYSICAL REVIEW A (2007)
Tests of functionals for systems with fractional electron number
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Meta-generalized gradient approximation: non-empirical construction and performance of a density functional
J. Tao et al.
PHILOSOPHICAL MAGAZINE (2007)
The effective local potential method:: Implementation for molecules and relation to approximate optimized effective potential techniques
Artur F. Izmaylov et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Transition metal NMR chemical shifts from optimized effective potentials
Andrew M. Teale et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A thermochemically competitive local hybrid functional without gradient corrections
Hilke Bahmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A well-tempered density functional theory of electrons in molecules
Ester Livshits et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Time-dependent density-functional theory for extended systems
Silvana Botti et al.
REPORTS ON PROGRESS IN PHYSICS (2007)
Screened hybrid density functionals applied to solids (vol 124, pg 154709 2006)
J. Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Electronic structure and stability of semiconducting graphene nanoribbons
Veronica Barone et al.
NANO LETTERS (2006)
Theoretical study of ZnO phases using a screened hybrid density functional
Jamal Uddin et al.
PHYSICAL REVIEW B (2006)
Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN
Abdallah Qteish et al.
PHYSICAL REVIEW B (2006)
Optimized effective potential method in current-spin-density-functional theory
S. Pittalis et al.
PHYSICAL REVIEW A (2006)
Orbital-dependent representation of the correlation energy functional: Properties of second-order Kohn-Sham perturbation expansion
E. Engel et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: Treatment of exact exchange and role of correlation
Benoit Champagne 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)
Kohn-Sham perturbation theory: Simple solution to variational instability of second order correlation energy functional
Hong Jiang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Avoiding self-repulsion in density functional description of biased molecular junctions
Roi Baer et al.
CHEMICAL PHYSICS (2006)
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
Erich Goll et al.
CHEMICAL PHYSICS (2006)
Electronic structure of defect states in hydroxylated and reduced rutile TiO2(110) surfaces
Cristiana Di Valentin et al.
PHYSICAL REVIEW LETTERS (2006)
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
P. Rinke et al.
APPLIED PHYSICS LETTERS (2006)
Electronic structure of Si(111)-bound alkyl monolayers: Theory and experiment
Lior Segev et al.
PHYSICAL REVIEW B (2006)
Effect of spatial nonlocality on the density functional band gap
Myrta Gruning et al.
PHYSICAL REVIEW B (2006)
Ab initio correlation functionals from second-order perturbation theory
Igor V. Schweigert et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The energetics of oxide surfaces by quantum Monte Carlo
D. Alfe et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2006)
Effective local potentials for orbital-dependent density functionals
Viktor N. Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Theoretical studies of molecular scale near-field electron dynamics
Roi Baer et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals
Julien Toulouse et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
Juan E. Peralta et al.
PHYSICAL REVIEW B (2006)
Optimized effective potential in real time:: Problems and prospects in time-dependent density-functional theory
Michael Mundt et al.
PHYSICAL REVIEW A (2006)
Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional
P. Jeffrey Hay et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene
Karen Hemelsoet et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Kohn-Sham exchange potential for a metallic surface
C. M. Horowitz et al.
PHYSICAL REVIEW LETTERS (2006)
Exact-exchange spin-current density-functional theory
Stefan Rohra et al.
PHYSICAL REVIEW LETTERS (2006)
Band structure of functional oxides by screened exchange and the weighted density approximation
J. Robertson et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
Exact-exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems
Stefan Rohra et al.
PHYSICAL REVIEW B (2006)
Electronic structure calculations with dynamical mean-field theory
G. Kotliar et al.
REVIEWS OF MODERN PHYSICS (2006)
A simple effective potential for exchange
Axel D. Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Comparative assessment of density functional methods for 3d transition-metal chemistry
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)
Jochen Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory
J Neugebauer et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
From local hybrid functionals to localized local hybrid potentials: Formalism and thermochemical tests
Alexei V. Arbuznikov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers
Denis Jacquemin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
The optimized effective potential with finite temperature
R. A. Lippert et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2006)
Photoelectron spectra of sodium clusters:: The problem of interpreting Kohn-Sham eigenvalues
Michael Mundt et al.
PHYSICAL REVIEW B (2006)
Rotational g tensors calculated using hybrid exchange-correlation functionals with the optimized effective potential approach
Ola B. Lutnæs et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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)
Density functionals from many-body perturbation theory:: The band gap for semiconductors and insulators
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Screened hybrid density functionals applied to solids -: art. no. 154709
J Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Optimized effective potentials yielding Hartree-Fock energies and densities
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Precision of total energy and orbital energies with the expansion method for the optimized effective Kohn-Sham potential
Daniel R. Rohr et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Local density approximation for long-range or for short-range energy functionals?
Julien Toulouse et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Electronic structure of zinc-blende AlxGa1-xN:: Screened-exchange study
B Lee et al.
PHYSICAL REVIEW B (2006)
PARSEC - the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures
L Kronik et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2006)
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions
OA Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics
P Mori-Sánchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Exact exchange-optimized effective potential and self-compression of stabilized jellium clusters
M Payami
PHYSICAL REVIEW B (2006)
Hyperpolarizabilities of molecular chains:: A real-space approach
S Kümmel et al.
COMPUTATIONAL MATERIALS SCIENCE (2006)
Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula
M Koentopp et al.
PHYSICAL REVIEW B (2006)
Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
P Gori-Giorgi et al.
PHYSICAL REVIEW A (2006)
Assessment of a Coulomb-attenuated exchange-correlation energy functional
MJG Peach et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Is combining meta-GGA correlation functionals with the OPTX exchange functional useful?
EI Proynov et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Quantum memory effects in the dynamics of electrons in gold clusters
Y Kurzweil et al.
PHYSICAL REVIEW B (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Influence of Coulomb-attenuation on exchange-correlation functional quality
Michael J. G. Peach et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Full-potential study of d-electrons effects on the electronic structure of wurtzite and zinc-blende InN
F Litimein et al.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE (2006)
Simple iterative procedure for optimized effective potential method in density functional theory and in current density functional theory
K Kosaka
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2006)
Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel
Y Shigeta et al.
PHYSICAL REVIEW A (2006)
Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides
ID Prodan et al.
PHYSICAL REVIEW B (2006)
Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
Enrique R. Batista et al.
PHYSICAL REVIEW B (2006)
Benchmarking approximate density functional theory.: I.: s/d excitation energies in 3d transition metal cations
MC Holthausen
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Derivative discontinuities in time-dependent density-functional theory -: art. no. 203004
M Mundt et al.
PHYSICAL REVIEW LETTERS (2005)
Electronic structure and exchange coupling of Mn impurities in III-V semiconductors
TC Schulthess et al.
NATURE MATERIALS (2005)
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Solubility of the optimized-potential-method integral equation for finite systems
E Engel et al.
PHYSICAL REVIEW A (2005)
Defect energy levels in HfO2 high-dielectric-constant gate oxide -: art. no. 183505
K Xiong et al.
APPLIED PHYSICS LETTERS (2005)
Hybrid functional with separated range
IC Gerber et al.
CHEMICAL PHYSICS LETTERS (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study
A Qteish et al.
PHYSICAL REVIEW B (2005)
Self-interaction errors in density-functional calculations of electronic transport
C Toher et al.
PHYSICAL REVIEW LETTERS (2005)
All-electron exact exchange treatment of semiconductors:: Effect of core-valence interaction on band-gap and d-band position -: art. no. 136402
S Sharma et al.
PHYSICAL REVIEW LETTERS (2005)
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
TW Keal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields
AD Boese et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Reaction barrier heights from an exact-exchange-based density-functional correlation model
RM Dickson et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A density-functional study on π-aromatic interaction:: Benzene dimer and naphthalene dimer -: art. no. 104307
T Sato et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Optical transitions in metallic single-walled carbon nanotubes
V Barone et al.
NANO LETTERS (2005)
Influence of the long-range exchange effect on dynamic polarizability
H Sekino et al.
MOLECULAR PHYSICS (2005)
Away from generalized gradient approximation: Orbital-dependent exchange-correlation functionals
EJ Baerends et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ab initio density functional theory:: The best of both worlds? -: art. no. 062205
RJ Bartlett et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Time-dependent density functional theory: Past, present, and future
K Burke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields
SI Chu
JOURNAL OF CHEMICAL PHYSICS (2005)
Orbital- and state-dependent functionals in density-functional theory -: art. no. 062203
A Görling
JOURNAL OF CHEMICAL PHYSICS (2005)
Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach:: Success and failure -: art. no. 062204
P Mori-Sánchez et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes
V Barone et al.
NANO LETTERS (2005)
Benchmark multiphoton ionization rates for He at 390 nm
HW van der Hart et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2005)
All-electron hybrid density functional calculations on UFn and UCln (n=1-6)
JE Peralta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
van der Waals forces in density functional theory:: Perturbational long-range electron-interaction corrections -: art. no. 012510
JG Angyán et al.
PHYSICAL REVIEW A (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory
NT Maitra
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
M Lundberg et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Combining GW calculations with exact-exchange density-functional theory:: an analysis of valence-band photoemission for compound semiconductors -: art. no. 126
P Rinke et al.
NEW JOURNAL OF PHYSICS (2005)
Exact time-dependent exchange-correlation potentials for strong-field electron dynamics -: art. no. 143003
M Lein et al.
PHYSICAL REVIEW LETTERS (2005)
Novel properties of the Kohn-Sham exchange potential for open systems: Application to the two-dimensional electron gas
S Rigamonti et al.
EUROPHYSICS LETTERS (2005)
Van der Waals interactions studied by density functional theory
T Sato et al.
MOLECULAR PHYSICS (2005)
Point defects in ZrO2 high-k gate oxide
J Robertson et al.
IEEE TRANSACTIONS ON DEVICE AND MATERIALS RELIABILITY (2005)
Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities
S Hirata et al.
PHYSICAL REVIEW A (2005)
Avoiding asymptotic divergence of the potential from orbital- and energy-dependent exchange-correlation functionals
YM Niquet et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Real-space post-Hartree-Fock correlation models
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2005)
Density functional theory with correct long-range asymptotic behavior
R Baer et al.
PHYSICAL REVIEW LETTERS (2005)
Fully first-principles screened-exchange LDA calculations of excited states and optical properties of III-V semiconductors
SH Rhim et al.
PHYSICAL REVIEW B (2005)
Exchange methods in Kohn-Sham theory
AM Teale et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Short-range exchange and correlation energy density functionals: Beyond the local-density approximation
J Toulouse et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Assessment and validation of a screened Coulomb hybrid density functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Development and assessment of a new hybrid density functional model for thermochemical kinetics
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Double excitations within time-dependent density functional theory linear response
NT Maitra et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes
A Dreuw et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Effect of the self-interaction error for three-electron bonds:: On the development of new exchange-correlation functionals
J Gräfenstein et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
X Xu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Construction of local hybrid exchange-correlation potentials and their evaluation for nuclear shielding constants
AV Arbuznikov et al.
CHEMICAL PHYSICS LETTERS (2004)
Excitonic effects and optical spectra of single-walled carbon nanotubes
CD Spataru et al.
PHYSICAL REVIEW LETTERS (2004)
Beyond density functional theory: The domestication of nonlocal potentials
RK Nesbet
MODERN PHYSICS LETTERS B (2004)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Functional derivative of noninteracting kinetic energy density functional
SB Liu et al.
PHYSICAL REVIEW A (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
Band-gap energy in the random-phase approximation to density-functional theory
YM Niquet et al.
PHYSICAL REVIEW B (2004)
Damped gradient iteration and multigrid relaxation:: tools for electronic structure calculations using orbital density-functionals
S Kümmel
JOURNAL OF COMPUTATIONAL PHYSICS (2004)
Electrical response of molecular chains from density functional theory -: art. no. 213002
S Kümmel et al.
PHYSICAL REVIEW LETTERS (2004)
Augmented planewave methods
C. Ambrosch-Draxl
PHYSICA SCRIPTA (2004)
Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals
OA Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method
W Hieringer et al.
CHEMICAL PHYSICS LETTERS (2004)
Exact-exchange density-functional calculations for noble-gas solids
RJ Magyar et al.
PHYSICAL REVIEW B (2004)
First-principles study of low-index surfaces of lead
DK Yu et al.
PHYSICAL REVIEW B (2004)
A long-range-corrected time-dependent density functional theory
Y Tawada et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory
DJ Tozer
JOURNAL OF CHEMICAL PHYSICS (2003)
Bound excitons in time-dependent density-functional theory: Optical and energy-loss spectra
A Marini et al.
PHYSICAL REVIEW LETTERS (2003)
The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density
AV Arbuznikov et al.
CHEMICAL PHYSICS LETTERS (2003)
Thermal eff ects in the photoelectron spectra of NaN- clusters (N=4-19) -: art. no. 165413
M Moseler et al.
PHYSICAL REVIEW B (2003)
A mean-field self-interaction correction in density functional theory: implementation and validation for molecules
I Ciofini et al.
CHEMICAL PHYSICS LETTERS (2003)
Connections between ground-state energies from optimized-effective potential exchange-only and Hartree-Fock methods
S Ivanov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Development and implementation of the exact exchange method for semiconductors using a localized basis set
JJ Fernández et al.
COMPUTATIONAL MATERIALS SCIENCE (2003)
Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals
JR Chelikowsky et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2003)
A real-space model of nondynamical correlation
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2003)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A Dreuw et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Assessment of the reliability of the Perdew-Burke-Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules
JC Sancho-García et al.
CHEMICAL PHYSICS LETTERS (2003)
Optimized effective potential made simple:: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential -: art. no. 035103
S Kümmel et al.
PHYSICAL REVIEW B (2003)
Non-local screened-exchange calculations for defects in semiconductors: vacancy in silicon
J Lento et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2003)
Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham-Schluter equation
YM Niquet et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Comments on the locality in density-functional theory
I Lindgren et al.
PHYSICAL REVIEW A (2003)
Two avenues to self-interaction correction within Kohn-Sham theory:: unitary invariance is the shortcut
S Kümmel et al.
MOLECULAR PHYSICS (2003)
Conceptual density functional theory
P Geerlings et al.
CHEMICAL REVIEWS (2003)
Self-interaction correction and contact hyperfine field -: art. no. 140403
P Novák et al.
PHYSICAL REVIEW B (2003)
Exact-exchange density functional theory for quasi-two-dimensional electron gases
FA Reboredo et al.
PHYSICAL REVIEW B (2003)
Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems
A Filippetti et al.
PHYSICAL REVIEW B (2003)
Octopus: a first-principles tool for excited electron-ion dynamics
MAL Marques et al.
COMPUTER PHYSICS COMMUNICATIONS (2003)
Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange -: art. no. 043004
S Kümmel et al.
PHYSICAL REVIEW LETTERS (2003)
Metal surface energy: Persistent cancellation of short-range correlation effects beyond the random phase approximation
JM Pitarke et al.
PHYSICAL REVIEW B (2003)
Local hybrid functionals
J Jaramillo et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Development of the exact exchange scheme using a basis set framework
JJ Fernández et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals
JL Gavartin et al.
PHYSICAL REVIEW B (2003)
Connections between second-order Gorling-Levy and many-body perturbation approaches in density functional theory
S Ivanov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms
K Peirs et al.
PHYSICAL REVIEW A (2003)
Hybrid density-functional theory and the insulating gap of UO2 -: art. no. 266402
KN Kudin et al.
PHYSICAL REVIEW LETTERS (2002)
Comment on Kinetic energy as a density functional
A Holas et al.
PHYSICAL REVIEW A (2002)
The analog of Koopmans' theorem in spin-density functional theory
OV Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Computing accurate surface energies and the importance of electron self-energy in metal/metal-oxide adhesion
AE Mattsson et al.
SURFACE SCIENCE (2002)
A density functional study of van der Waals interactions
M Kamiya et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Direct method for optimized effective potentials in density-functional theory
WT Yang et al.
PHYSICAL REVIEW LETTERS (2002)
Highest electron affinity as a predictor of cluster anion structures
L Kronik et al.
NATURE MATERIALS (2002)
Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel -: art. no. 096402
YH Kim et al.
PHYSICAL REVIEW LETTERS (2002)
Left-right and dynamic correlation
K Molawi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior -: art. no. 035114
YH Kim et al.
PHYSICAL REVIEW B (2002)
Asymptotic behavior of the Kohn-Sham exchange potential -: art. no. 033003
F Della Sala et al.
PHYSICAL REVIEW LETTERS (2002)
Memory in time-dependent density functional theory
NT Maitra et al.
PHYSICAL REVIEW LETTERS (2002)
Correlation in time-dependent density-functional theory
P Hessler et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Coupled-cluster calculations using local potentials -: art. no. 012504
C Gutlé et al.
PHYSICAL REVIEW A (2002)
Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem
M Fuchs et al.
PHYSICAL REVIEW B (2002)
New exchange-correlation density functionals: The role of the kinetic-energy density
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Electron correlation and the self-interaction error of density functional theory
V Polo et al.
MOLECULAR PHYSICS (2002)
Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory
Dieter Cremer et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2002)
First-principles calculations for understanding high conductivity and optical transparency in InxCd1-x films
R Asahi et al.
THIN SOLID FILMS (2002)
Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction
S Hamel et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Improving difficult reaction barriers with self-interaction corrected density functional theory
S Patchkovskii et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Some thoughts about the stability and reliability of commonly used exchange-correlation functionals - coverage of dynamic and nondynamic correlation effects
V Polo et al.
THEORETICAL CHEMISTRY ACCOUNTS (2002)
Accurate correlation potentials from integral formulation of density functional perturbation theory
S Ivanov et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Effect of Fock exchange on the electronic structure and magnetic coupling in NiO
IDR Moreira et al.
PHYSICAL REVIEW B (2002)
Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function:: Application to (hyper)polarizabilities of molecular chains
M Grüning et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)
The asymptotic region of the Kohn-Sham exchange potential in molecules
F Della Sala et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Exchange instability of the two-dimensional electron gas in semiconductor quantum wells -: art. no. 121313
AR Goñi et al.
PHYSICAL REVIEW B (2002)
Ab initio density functional theory:: OEP-MBPT(2).: A new orbital-dependent correlation functional
I Grabowski et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Comparison of self-interaction-corrections for metal clusters
C Legrand et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2002)
Excitonic effects in solids described by time-dependent density-functional theory
L Reining et al.
PHYSICAL REVIEW LETTERS (2002)
Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials
DP Chong et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Practical failures from the inclusion of exact exchange: how much exact exchange is appropriate?
G Orlova et al.
MOLECULAR PHYSICS (2002)
Eigenvalues, integer discontinuities and NMR shielding constants in Kohn-Sham theory
MJ Allen et al.
MOLECULAR PHYSICS (2002)
LDA, GW, and exact-exchange Kohn-Sham scheme calculations of the electronic structure of sp semiconductors -: art. no. 245204
A Fleszar
PHYSICAL REVIEW B (2001)
Density functional theory: coverage of dynamic and non-dynamic electron correlation effects
D Cremer
MOLECULAR PHYSICS (2001)
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
PJ Wilson et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Molecular tests of the random phase approximation to the exchange-correlation energy functional
F Furche
PHYSICAL REVIEW B (2001)
Ab initio structures and polarizabilities of sodium clusters (vol 115, pg 4322, 2001)
L Kronik et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field
OV Gritsenko et al.
PHYSICAL REVIEW A (2001)
Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules
F Della Sala et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Role of the core-valence interaction for pseudopotential calculations with exact exchange -: art. no. 125111
E Engel et al.
PHYSICAL REVIEW B (2001)
Ab initio structures and polarizabilities of sodium clusters
L Kronik et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory
MAL Marques et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Can optimized effective potentials be determined uniquely?
S Hirata et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Computational band-structure engineering of III-V semiconductor alloys
CB Geller et al.
APPLIED PHYSICS LETTERS (2001)
Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy (vol B 61, pg 2595, 2000)
ZD Yan et al.
PHYSICAL REVIEW B (2001)
On the prediction of band gaps from hybrid functional theory
J Muscat et al.
CHEMICAL PHYSICS LETTERS (2001)
Multiphoton ionization and high-order harmonic generation of He, Ne, and Ar atoms in intense pulsed laser fields: Self-interaction-free time-dependent density-functional theoretical approach
XM Tong et al.
PHYSICAL REVIEW A (2001)
Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory
S Patchkovskii et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Comment on Kinetic energy in density-functional theory
A Holas et al.
PHYSICAL REVIEW A (2001)
Exchange-correlation kernels for excited states in solids
K Tatarczyk et al.
PHYSICAL REVIEW B (2001)
Key concepts in time-dependent density-functional theory
R Van Leeuwen
INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2001)
Self-interaction correction with an explicitly density-dependent functional
HJ Unger
PHYSICS LETTERS A (2001)
Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations
C Stampfl et al.
PHYSICAL REVIEW B (2001)
NMR shielding constants from ab initio and Kohn-Sham electron densities
PJ Wilson et al.
CHEMICAL PHYSICS LETTERS (2001)
Demonstration of initial-state dependence in time-dependent density-functional theory
NT Maitra et al.
PHYSICAL REVIEW A (2001)
Hole trapping at Al impurities in silica: A challenge for density functional theories
J Laegsgaard et al.
PHYSICAL REVIEW LETTERS (2001)
Investigation of the correlation potential from Kohn-Sham perturbation theory
AF Bonetti et al.
PHYSICAL REVIEW LETTERS (2001)
Cu valency change induced by O doping in YBCO
WM Temmerman et al.
PHYSICAL REVIEW LETTERS (2001)
Many-body diagrammatic expansion in a Kohn-Sham basis: Implications for time-dependent density functional theory of excited states
IV Tokatly et al.
PHYSICAL REVIEW LETTERS (2001)
Uniform electron gas from the Colle-Salvetti functional: Missing long-range correlations
JM Tao et al.
PHYSICAL REVIEW A (2001)
Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange
G Pacchioni et al.
PHYSICAL REVIEW B (2001)
An exact second-order expression for the density functional theory correlation potential for molecules
S Ivanov et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
JM Pitarke et al.
PHYSICAL REVIEW B (2001)
Aluminum cluster anions:: Photoelectron spectroscopy and ab initio simulations
J Akola et al.
PHYSICAL REVIEW B (2000)
Excitation energies of dissociating H2:: A problematic case for the adiabatic approximation of time-dependent density functional theory
OV Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Simplified implementation of self-interaction correction in sodium clusters
CA Ullrich et al.
PHYSICAL REVIEW A (2000)
Nonlinear electron dynamics in metal clusters
F Calvayrac et al.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2000)
Real-space mesh techniques in density-functional theory
TL Beck
REVIEWS OF MODERN PHYSICS (2000)
Wave-function-density relationship in density-functional theory -: art. no. 044501
T Gál
PHYSICAL REVIEW A (2000)
Accuracy of the Krieger-Li-Iafrate approximation for molecules -: art. no. 042502
E Engel et al.
PHYSICAL REVIEW A (2000)
Exact-exchange-based quasiparticle calculations
WG Aulbur et al.
PHYSICAL REVIEW B (2000)
Norm-conserving pseudopotentials in the exact-exchange Kohn-Sham formalism
M Moukara et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2000)
Screened-exchange LDA methods for films and superlattices with applications to the Si(100)2X1 surface and InAs/InSb superlattices
R Asahi et al.
PHYSICAL REVIEW B (2000)
Parallel methods and tools for predicting material properties
A Stathopoulos et al.
COMPUTING IN SCIENCE & ENGINEERING (2000)
Metallization of molecular hydrogen:: Predictions from exact-exchange calculations
M Städele et al.
PHYSICAL REVIEW LETTERS (2000)
Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes
ZD Yan et al.
PHYSICAL REVIEW B (2000)
Adiabatic connection for kinetics
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Towards single-particle spectroscopy of small metal clusters
A Pohl et al.
PHYSICAL REVIEW LETTERS (2000)
Simulation of all-order density-functional perturbation theory, using the second order and the strong-correlation limit
M Seidl et al.
PHYSICAL REVIEW LETTERS (2000)
Electron correlation energies from scaled exchange-correlation kernels: Importance of spatial versus temporal nonlocality
M Lein et al.
PHYSICAL REVIEW B (2000)
The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules
J Garza et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Native defects and impurities in InN:: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials
C Stampfl et al.
PHYSICAL REVIEW B (2000)
van der Waals bonds in density-functional theory -: art. no. 032502
E Engel et al.
PHYSICAL REVIEW A (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Volume and composition dependence of direct and indirect band gaps in ordered ternary III-V semiconductor compounds: A screened-exchange LDA study
S Picozzi et al.
PHYSICAL REVIEW B (2000)
Effect of exchange and correlation on bulk properties of MgO, NiO, and CoO
T Bredow et al.
PHYSICAL REVIEW B (2000)
The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional
C Adamo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Density-functional versus wave-function methods: Toward a benchmark for the jellium surface energy
ZD Yan et al.
PHYSICAL REVIEW B (2000)
On the determination of excitation energies using density functional theory
DJ Tozer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Share Paper
