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Intracule

An intracule is a quantum mechanical mathematical function for the two electron density which depends not upon the absolute values of position or… Expand
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Broader (2)

Computational chemistryComputational science
Density functional theoryElectronic structureQuantum mechanics

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Review
2011
Review
2011
Intracule Functional Theory
Density functional theory (DFT) has become the most popular by far of the panoply of methods in quantum chemistry and the reason… Expand
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2006
2006
Correlated wave functions to approach the bound excited states of Li- and Be-
Abstract.Explicitly correlated wave functions including a Jastrow factor to take into account the dynamical correlation effects… Expand
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2004
2004
Wigner intracule for the Kellner helium‐like ions
The Kellner wavefunction for a helium-like ion is the Hartree-Fock solution wherein the orbital is a Slater-type function with… Expand
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2003
2003
Computation of molecular Hartree-Fock Wigner intracules
The computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The… Expand
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2002
2002
Electron-pair uncertainty relationships and the intracule-extracule isomorphism
Electron-pair uncertainty relationships of generalized Heisenberg type in quantum mechanics are formulated. They express… Expand
2000
2000
The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I… Expand
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2000
2000
Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures: Two-Electron Systems and Processes
The topological features of molecular intracule and extracule densities and their Laplacian distributions computed at the HF and… Expand
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1999
1999
Computation of Coulomb and exchange radial intracule densities
The computation of the Coulomb and exchange components Ju and Ku , respectively, of the Hartree-Fock radial intracule density… Expand
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1997
1997
The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules
A topological analysis of intracule and extracule densities and their Laplacians computed within the Hartree-Fock approximation… Expand
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1995
1995
Electron intracule densities with correct electron coalescence cusps from Hiller–Sucher–Feinberg‐type identities
Identities for the electron intracule density I(R) in atoms and molecules are derived within the Hiller–Sucher–Feinberg (HSF… Expand
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