Radial gausslets

Abstract

Gausslets are one of the few examples of basis sets for electronic structure that allow for two-index/diagonal electron–electron interaction terms. A weakness of gausslets is that, because of their 1D origin, they have been tied to Cartesian coordinates. Here, we generalize the gausslet construction for the radial coordinate in three dimensions for atomic basis sets. These radial gausslets make a very compact radial basis with a relatively modest number of functions, with diagonal interaction terms. We illustrate the accuracy of this construction with Hartree–Fock and exact diagonalization on atomic systems.