Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets.

ABSTRACT: We present a model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm produces DFBSs suitable for accurate robust DF approximation of 2-particle interactions in mean-field and correlated electronic structures. The algorithm is designed to (a) saturate the OBS product space by a large regularized set of primitive solid-harmonic Gaussian shells with nonuniform distribution of exponents, followed by (b) pruning of the shells according to their contributions to the 2-body energy of a correlated atomic ensemble. Building the DFBS generator model almost exclusively on mathematical and physical principles allows one to limit the num

SUBMITTER: Surjuse KA 

PROVIDER: S-EPMC12613328 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature