Resolutions of the Coulomb Operator: IV. The Spherical Bessel Quasi-Resolution
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Limpanuparb, Taweetham
Gilbert, Andrew
Gill, Peter
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American Chemical Society
Abstract
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
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Journal of Chemical Theory and Computation (JCTC)
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2037-12-31