The "Bubblepole" (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting.

ABSTRACT: In this work, we describe the development of a new algorithm for the computation of Coulomb-type matrices using the well-known resolution of the identity (RI) or density fitting (DF) approximation. The method is linear-scaling with respect to system size and computationally highly efficient. For small molecules, it performs almost as well as the Split-RI-J algorithm (which might be the most efficient RI-J implementation to date), while outperforming it for larger systems with about 300 or more atoms. The method achieves linear scaling through multipole approximations and a hierarchical treatment of multipoles. However, unlike in the fast multipole method (FMM), the algorithm does not use a hierarchical boxing algorithm. Rather, close-lying objects like auxiliary basis shells and basis set

SUBMITTER: Neese F 

PROVIDER: S-EPMC11912483 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature