Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials.

ABSTRACT: We have recently described the implementation of atomic electronic structure calculations within the finite element method with numerical radial basis functions of the form χ_μ(r) = r^-1B_μ(r), where high-order Lagrange interpolating polynomials (LIPs) were used as the shape functions B_μ(r). In this work, we discuss how χ_μ(r) can be evaluated in a stable manner at small r and also revisit the choice of the shape functions B_μ(r). Three kinds of shape functions are considered: in addition to the C0 continuous LIPs, we consider the analytical implementation of first-order Hermite interpolating polynomials (HIPs) that are C1 continuous, as well as numerical imple

SUBMITTER: Lehtola S 

PROVIDER: S-EPMC10184118 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature