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• W1998818837 abstract "Recurrence relations for orientation-dependent multipole interaction tensors are derived in the spherical double-tensor formalism. These relations make it possible to calculate all interaction double-tensor components through order L in an expansion in 1/R with computational expenditures that scale as L4. In contrast to Cartesian tensors, the orientation-dependent spherical double-tensors make it possible to evaluate electrostatic and induction energies with algorithms scaling as L4. By introducing an intermediate transformation to a special coordinate system the matrix of spherical interaction tensor elements can be factorized into a product of three sparse matrices, each of which can be calculated within L3 steps. We thus devise algorithms for the electrostatic, induction and dispersion energies that scale through order L in the multipole expansion as L3, L4 and L5, respectively." @default.
• W1998818837 created "2016-06-24" @default.
• W1998818837 creator A5019753746 @default.
• W1998818837 date "1996-09-01" @default.
• W1998818837 modified "2023-09-23" @default.
• W1998818837 title "Recurrence relations for the direct calculation of spherical multipole interaction tensors and Coulomb-type interaction energies" @default.
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• W1998818837 doi "https://doi.org/10.1016/0009-2614(96)00952-9" @default.
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