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An intracule is a quantum mechanical mathematical function for the two electron density which depends not upon the absolute values of position or momentum but rather upon their relative values. Its use is leading to new methods in physics and computational chemistry to investigate the electronic structure of molecules and solids. These methods are a development of Density functional theory (DFT), but with the two electron density replacing the one electron density.
Additional recommended knowledge
P. M. W. Gill, D. L. Crittenden, D. P. O'Neill and N. A. Besley, A family of intracules, a conjecture and the electron correlation problem, Physical Chemistry Chemical Physics, 2006, 8, 15 - 25.
Categories: Computational chemistry | Theoretical chemistry
|This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Intracule". A list of authors is available in Wikipedia.|