Skip to search form
Skip to main content
Skip to account menu
Semantic Scholar
Semantic Scholar's Logo
Search 205,261,757 papers from all fields of science
Search
Sign In
Create Free Account
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
Wikipedia
Create Alert
Alert
Related topics
Related topics
5 relations
Broader (2)
Computational chemistry
Computational science
Density functional theory
Electronic structure
Quantum mechanics
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
Review
2011
Review
2011
Intracule Functional Theory
D. Crittenden
,
P. Gill
2011
Corpus ID: 44225594
Density functional theory (DFT) has become the most popular by far of the panoply of methods in quantum chemistry and the reason…
Expand
2006
2006
Correlated wave functions to approach the bound excited states of Li- and Be-
F. J. Gálvez
,
E. Buend́ıa
,
A. Sarsa
2006
Corpus ID: 14274757
Abstract.Explicitly correlated wave functions including a Jastrow factor to take into account the dynamical correlation effects…
Expand
2004
2004
Wigner intracule for the Kellner helium‐like ions
P. Gill
,
N. Besley
,
D. P. O’Neill
2004
Corpus ID: 34826546
The Kellner wavefunction for a helium-like ion is the Hartree-Fock solution wherein the orbital is a Slater-type function with…
Expand
2003
2003
Computation of molecular Hartree-Fock Wigner intracules
N. Besley
,
D. P. O’Neill
,
P. Gill
2003
Corpus ID: 32794935
The computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The…
Expand
2002
2002
Electron-pair uncertainty relationships and the intracule-extracule isomorphism
E. Romera
2002
Corpus ID: 18343989
Electron-pair uncertainty relationships of generalized Heisenberg type in quantum mechanics are formulated. They express…
Expand
2002
2002
Computation and analysis of molecular Hartree—Fock momentum intracules
N. Besley
,
Aaron M. Lee
,
P. Gill
2002
Corpus ID: 40468960
An efficient general algorithm for the computation of molecular momentum intracule densities from Hartree-Fock wavefunctions…
Expand
2000
2000
Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures: Two-Electron Systems and Processes
X. Fradera
,
M. Duran
,
J. Mestres
2000
Corpus ID: 20310698
The topological features of molecular intracule and extracule densities and their Laplacian distributions computed at the HF and…
Expand
2000
2000
The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
X. Fradera
,
M. Duran
,
J. Mestres
2000
Corpus ID: 59440518
The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I…
Expand
1997
1997
The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules
X. Fradera
,
M. Duran
,
J. Mestres
1997
Corpus ID: 16233011
A topological analysis of intracule and extracule densities and their Laplacians computed within the Hartree-Fock approximation…
Expand
1995
1995
Electron intracule densities with correct electron coalescence cusps from Hiller–Sucher–Feinberg‐type identities
J. Cioslowski
,
B. Stefanov
,
A. Tan
,
C. Umrigar
1995
Corpus ID: 38392333
Identities for the electron intracule density I(R) in atoms and molecules are derived within the Hiller–Sucher–Feinberg (HSF…
Expand
By clicking accept or continuing to use the site, you agree to the terms outlined in our
Privacy Policy
,
Terms of Service
, and
Dataset License
ACCEPT & CONTINUE