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Resolutions of the Coulomb operator: V. The long-range Ewald operator

Limpanuparb, Taweetham; Gill, Peter

Description

We show that the long-range Ewald operator can be resolved as erf(ωr12)/r12 = ∑kφk*(r1)φk(r2), where φk is proportional to the product of a spherical Bessel function and a spherical harmonic. We demonstrate the use of this new resolution by calculat

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/62185
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct200305n

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