GIIP (Gaussian Integral Inner Products)

Abstract

SAND2024-08692O The Gaussian Integral Inner Products (GIIP) calculates the integral of squared difference of atomic density functions minimized over the orthogonal group. It uses the hyper-spherical coverings library to sample orthogonal group. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.