Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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Good semiconductor band gaps with a modified local-density approximationComment on “Significance of the highest occupied Kohn-Sham eigenvalue”Formation of an electric dipole at metal-semiconductor interfacesCorrelation potentials for molecular bond dissociation within the self-consistent random phase approximation.Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields.Hybrid functionals including random phase approximation correlation and second-order screened exchange.Exact expressions for ensemble functionals from particle number dependence.Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.Density per particle as a descriptor of Coulombic systems.Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation.Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory.Comparison of the performance of exact-exchange-based density functional methods.Screened hybrid density functionals for solid-state chemistry and physicsExact exchange-correlation potential of an ionic Hubbard model with a free surfaceAb initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.Voltage tuning of vibrational mode energies in single-molecule junctions.Density functional study of tetraphenylporphyrin long-range exciton couplingComputational methods to predict the reactivity of nanoparticles through structure-property relationships.Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells.Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.Orbital forces and chemical bonding in density-functional theory: Application to first-row dimers.Structure and electronic properties of MoVO type mixed-metal oxides - a combined view by experiment and theory.Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional.Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series.Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers.Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.Magnetic exchange couplings evaluated with Rung 3.5 density functionals.Molecules on gold.Can short-range hybrids describe long-range-dependent properties?Pressure-induced localisation of the hydrogen-bond network in KOH-VI.Time-dependent density functional theory: past, present, and future.Understanding band gaps of solids in generalized Kohn-Sham theoryChemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes.A computational study of ultrafast acid dissociation and acid-base neutralization reactions. I. The model.Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.Extending Hirshfeld-I to bulk and periodic materials.A density functional for strong correlation in atoms.Linearity condition for orbital energies in density functional theory (III): benchmark of total energies.Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests.
P2860
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P2860
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
description
1982 nî lūn-bûn
@nan
1982 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
1982 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
1982年の論文
@ja
1982年論文
@yue
1982年論文
@zh-hant
1982年論文
@zh-hk
1982年論文
@zh-mo
1982年論文
@zh-tw
1982年论文
@wuu
name
Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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type
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Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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prefLabel
Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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Density-Functional Theory for ...... Discontinuities of the Energy
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P2093
P3181
P1476
Density-Functional Theory for ...... Discontinuities of the Energy
@en
P2093
John P. Perdew
Jose L. Balduz
P304
P3181
P356
10.1103/PHYSREVLETT.49.1691
P407
P50
P577
1982-12-01T00:00:00Z
1982-12-06T00:00:00Z