Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals

Ivan Duchemin 1 Jing Li 2 Xavier Blase 3
1 LSim - Laboratoire de Simulation Atomistique
MEM - Modélisation et Exploration des Matériaux : DSM/INAC/MEM
Abstract : The introduction of auxiliary bases to approximate molecular orbital products has paved the way to significant savings in the evaluation of four-center two-electron Coulomb integrals. We present a generalized dual space strategy that sheds a new light on variants over the standard density and Coulomb-fitting schemes, including the possibility of introducing minimization constraints. We improve in particular the charge- or multipole-preserving strategies introduced respectively by Baerends and Van Alsenoy that we compare to a simple scheme where the Coulomb metric is used for lowest angular momentum auxiliary orbitals only. We explore the merits of these approaches on the basis of extensive Hartree–Fock and MP2 calculations over a standard set of medium size molecules.
Type de document :
Article dans une revue
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (3), pp.1199 - 1208. 〈10.1021/acs.jctc.6b01215〉
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https://hal.archives-ouvertes.fr/hal-01633509
Contributeur : Xavier Blase <>
Soumis le : lundi 13 novembre 2017 - 10:10:06
Dernière modification le : lundi 4 décembre 2017 - 18:28:04

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Ivan Duchemin, Jing Li, Xavier Blase. Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals. Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (3), pp.1199 - 1208. 〈10.1021/acs.jctc.6b01215〉. 〈hal-01633509〉

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