Asymptotic behavior of atomic and molecular wave functions
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Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error SourcesComment on “Significance of the highest occupied Kohn-Sham eigenvalue”Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvaluesDensity per particle as a descriptor of Coulombic systems.An atomic kinetic energy functional with full Weizsacker correctionExact exchange-correlation potential of an ionic Hubbard model with a free surfaceAccurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.The splitting of atomic orbitals with a common principal quantum number revisited: np vs. ns.The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials.Size extensivity of the direct optimized effective potential method.The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory.Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited.Time-dependent Dyson orbital theory.Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets.Communication: Kohn-Sham theory for excited states of Coulomb systems.Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.Natural occupation numbers: when do they vanish?Koopmans' analysis of chemical hardness with spectral-like resolution.Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?The unconstrained local hardness: an intriguing quantity, beset by problems.Unified interpretation of Hund's first and second rules for 2p and 3p atoms.Numerical integration of exchange-correlation energies and potentials using transformed sparse grids.Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory.Solution to the Kohn-Sham equations using reference densities from accurate, correlated wave functions for the neutral atoms helium through argon.Independent particle theory with electron correlation.Indirect-path methods for atomic and molecular energies, and new Koopmans theorems.Atomic potentials, polarizabilities, and nonadiabatic corrections in high-angular-momentum Rydberg states.The particle-hole map: Formal derivation and numerical implementation.Long-distance behavior of the pair function in an atom or moleculeKoopmans’s theorem in the restricted open-shell Hartree–Fock method. II. The second canonical set for orbitals and orbital energiesCharge and intracule densities in singly excited heliumlike ionsOut of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single systemFermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differencesQuasiparticle properties in a density-functional framework
P2860
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P2860
Asymptotic behavior of atomic and molecular wave functions
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1980 nî lūn-bûn
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1980年の論文
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1980年学术文章
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1980年学术文章
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1980年学术文章
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1980年学术文章
@zh-my
1980年学术文章
@zh-sg
1980年學術文章
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1980年學術文章
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1980年學術文章
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name
Asymptotic behavior of atomic and molecular wave functions
@ast
Asymptotic behavior of atomic and molecular wave functions
@en
type
label
Asymptotic behavior of atomic and molecular wave functions
@ast
Asymptotic behavior of atomic and molecular wave functions
@en
prefLabel
Asymptotic behavior of atomic and molecular wave functions
@ast
Asymptotic behavior of atomic and molecular wave functions
@en
P356
P1476
Asymptotic behavior of atomic and molecular wave functions
@en
P2093
Davidson ER
P304
P356
10.1073/PNAS.77.8.4403
P407
P577
1980-08-01T00:00:00Z