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Resolutions of the Coulomb Operator: IV. The Spherical Bessel Quasi-Resolution

Limpanuparb, Taweetham; Gilbert, Andrew; Gill, Peter

Description

We show that the Coulomb operator can be resolved as r12-1 = Σnlm φnlm(r1) φnlm(r2) where φnlm(r) is proportional to the product of a spherical Bessel function and a spherical harmonic, provided that r1 + r2 < 2π. The resolution reduces Coulomb matri

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/58765
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct200115t

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