Introduces multi-equalization in conceptual DFT to simultaneously equalize multiple reactivity descriptors beyond conventional electronegativity equalization.
(2000), Calculation of atomic integration data
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DMK extended to rectangular cuboids with arbitrary periodicity via localized octree evaluations on cubical tilings and Fourier-space root-level summation with truncated kernels for reduced periodicity.
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Fast summation on rectangular cuboids with arbitrary periodicity in the DMK framework
DMK extended to rectangular cuboids with arbitrary periodicity via localized octree evaluations on cubical tilings and Fourier-space root-level summation with truncated kernels for reduced periodicity.