Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
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Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.Cold denaturation induces inversion of dipole and spin transfer in chiral peptide monolayers.Using Wannier functions to improve solid band gap predictions in density functional theory.Linked-Acceptor Type Conjugated Polymer for High Performance Organic Photovoltaics with an Open-Circuit Voltage Exceeding 1 V.Density functional study of tetraphenylporphyrin long-range exciton coupling25th anniversary article: Design of polymethine dyes for all-optical switching applications: guidance from theoretical and computational studies.Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.Deepening Insights of Charge Transfer and Photophysics in a Novel Donor-Acceptor Cocrystal for Waveguide Couplers and Photonic Logic Computation.Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach.Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space.Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.Excited State Electron Distribution and Role of the Terminal Amine in Acidic and Basic Tryptophan Dipeptide Fluorescence.Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals.Multi-configuration time-dependent density-functional theory based on range separation.Hybrid one-electron/many-electron methods for ionized states of molecular clusters.Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains.Donor and acceptor levels of organic photovoltaic compounds from first principles.Assessment of density functional methods with correct asymptotic behavior.Density-functional errors in ionization potential with increasing system size.A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange.The nature of three-body interactions in DFT: Exchange and polarization effects.Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional.Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?Electronic structure of BN-aromatics: Choice of reliable computational tools.On describing the optoelectronic characteristics of poly(benzodithiophene-co-quinoxaline)-fullerene complexes: the influence of optimally tuned density functionals.A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional.Reducing density-driven error without exact exchange.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.Ionisation potential theorem in the presence of the electric field: Assessment of range-separated functional in the reproduction of orbital and excitation energies.System-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - I.Correlated one-body potential from second-order Møller-Plesset perturbation theory: alternative to orbital-optimized MP2 method.Global and local curvature in density functional theory.Long-range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energies.Controlled electrical doping of organic semiconductors: a combined intra- and intermolecular perspective from first principles.Thermally driven nanofuses based on organometallic rotors.Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?
P2860
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P2860
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
description
2010 nî lūn-bûn
@nan
2010 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@ast
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@en
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@nl
type
label
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@ast
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@en
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@nl
prefLabel
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@ast
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@en
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
@nl
P2093
P3181
P1476
Fundamental gaps in finite systems from eigenvalues of a generalized Kohn-Sham method
@en
P2093
Helen Eisenberg
Tamar Stein
P304
P3181
P356
10.1103/PHYSREVLETT.105.266802
P407
P50
P577
2010-12-20T00:00:00Z