Asymptotic behavior of atomic and molecular wave functions.
Jacob Katriel,Ernest R. Davidson +1 more
TLDR
This work shows that the recently developed extended Koopmans' procedures are in principle exact for the first ionization energy.Abstract:
The asymptotic form of bound-state wave functions is derived by analytic continuation of asymptotic scattering-state wave functions. The result is also regorously derived by using an approach that is independent of scattering theory. One aspect of the result is that the N electron wave function becomes the lowest accessible exact wave function for the remaining N — 1 electrons when one electron is far away from all the nuclei. This shows that the recently developed extended Koopmans' procedures are in principle exact for the first ionization energy.read more
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Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies
TL;DR: In this article, the density functional theory was applied to representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, using density functional analysis.
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Dispersion-Corrected Mean-Field Electronic Structure Methods.
TL;DR: This Review describes the recent developments (including some historical aspects) of dispersion corrections with an emphasis on methods that can be employed routinely with reasonable accuracy in large-scale applications.
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Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
David J. Tozer,Nicholas C. Handy +1 more
TL;DR: In this article, a self-consistent Kohn-sham algorithm is proposed to correct the asymptotic deficiency in the potentials of conventional exchange-correlation functionals.
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Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations
Gang Zhang,Charles B. Musgrave +1 more
TL;DR: It is found that TD-DFT with all functionals accurately predicts the HOMO-LUMO gaps and a linear correlation between the calculated HomO eigenvalue and the experimental -IP and calculated Homeric gap and experimental lowest excitation energy enables us to derive a simple correction formula.
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Tuned Range-Separated Hybrids in Density Functional Theory
TL;DR: This work focuses on the use of range-separated hybrids within a GKS approach as a practical remedy for dealing with the deleterious long-range self-repulsion plaguing many approximate implementations of DFT.