Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
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Exchange functionals based on finite uniform electron gases.Exact exchange-correlation potential of an ionic Hubbard model with a free surfaceRevisiting metallization boundary of warm dense helium in a wide ρ-T regime from ab initio study.Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.Natural ionization orbitals for interpreting electron detachment processes.Computational design of concomitant type-I and type-II porphyrin sensitized solar cells.Reactivity of metal oxide clusters with hydrogen peroxide and water--a DFT study evaluating the performance of different exchange-correlation functionals.Assessment of density functional methods with correct asymptotic behavior.Chemical and electrochemical oxidation of [Rh(β-diketonato)(CO)(P(OCH2)3CCH3)]: an experimental and DFT study.Density functional theory calculations of Rh-β-diketonato complexes.An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue.Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy.On describing the optoelectronic characteristics of poly(benzodithiophene-co-quinoxaline)-fullerene complexes: the influence of optimally tuned density functionals.Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional.Surface chemistry of oxygen on aluminum--Performance of the density functionals: PBE, PBE0, M06, and M06-L.Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations.One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation.Restoration of the derivative discontinuity in Kohn-Sham density functional theory: an efficient scheme for energy gap correction.Optical absorption spectra of gold clusters Au(n) (n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning.Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory.Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.Time-dependent quantum simulation of coronene photoemission spectra.Ionisation potential theorem in the presence of the electric field: Assessment of range-separated functional in the reproduction of orbital and excitation energies.Correlated one-body potential from second-order Møller-Plesset perturbation theory: alternative to orbital-optimized MP2 method.Piecewise linearity of approximate density functionals revisited: implications for frontier orbital energies.Long-range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energies.Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions.The unconstrained local hardness: an intriguing quantity, beset by problems.Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential.Molecular grand-canonical ensemble density functional theory and exploration of chemical space.DFT-based chemical reactivity indices in the Hartree-Fock method. II. Fukui function, chemical potential, and hardness.Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach.Undoing static correlation: long-range charge transfer in time-dependent density-functional theory.On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies.Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase.Synthesis, computational and electrochemical characterization of a family of functionalized dimercaptothiophenes for potential use as high-energy cathode materials for lithium/lithium-ion batteriesSelf-interaction correction with Wannier functions
P2860
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P2860
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
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1997 nî lūn-bûn
@nan
1997 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
1997 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
1997年の論文
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1997年学术文章
@wuu
1997年学术文章
@zh-cn
1997年学术文章
@zh-hans
1997年学术文章
@zh-my
1997年学术文章
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1997年學術文章
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name
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@ast
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@en
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@nl
type
label
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@ast
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@en
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@nl
prefLabel
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@ast
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@en
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@nl
P2860
P1433
P1476
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
@en
P2093
John P. Perdew
P2860
P304
16021-16028
P356
10.1103/PHYSREVB.56.16021
P407
P577
1997-12-15T00:00:00Z