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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… (More)
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1995-2016
02419952016

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5 relations

Broader (2)

Computational chemistryComputational science
Density functional theoryElectronic structureQuantum mechanics

Related mentions per year

Related mentions per year

1936-2018
19401960198020002020
Intracule
Quantum mechanics
Density functional theory
Computational science
Electronic structure
Computational chemistry

Papers overview

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2013
2013
Distribution of r 12 · p 12 in quantum systems
We introduce the two-particle probability density X(x) of x = r12 · p12 = (r1 − r2) · ( p1 − p2). The fundamental equations… (More)
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2011
2011
Intracule functional models
1926 marked the beginning of a radically new chapter in the history of chemistry, for the advent of the Schrödinger equation… (More)
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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… (More)
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2010
2010
Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum spacew
The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two… (More)
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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… (More)
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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… (More)
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Review
2002
Review
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… (More)
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2002
2002
Comparison of Two-Electron Densities Reconstructed from One-Electron Density Matrices
We consider approximate reconstruction of spinless and spin-resolved two-electron charge densities, intracule densities, and… (More)
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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… (More)
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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… (More)
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