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Efficient evaluation of exchange integrals by means of Fourier transform of the 1/roperator and its numerical quadrature

✍ Scribed by Čársky, Petr; Čurík, Roman

Book ID
121542441
Publisher
Springer
Year
2014
Tongue
English
Weight
963 KB
Volume
133
Category
Article
ISSN
1432-2234

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Two-electron, four-center Coulomb integrals are undoubtedly the most difficult type involved in ab initio and density functional theory molecular structure calculations. Millions of such integrals are required for molecules of interest; therefore rapidity is the primordial criterion when the precisi