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physics.chem-ph2020
Spherical-harmonic-analysis-based optimization of atomic weighting functions for multicenter numerical integration in molecules
Dimitri N. Laikov
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weightin…
physics.chem-ph2020★ 28 cited
Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations
Dimitri N. Laikov
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron…