Accuracy of a Recent Regularized Nuclear Potential.

ABSTRACT: F. Gygi recently suggested an analytic, norm-conserving, regularized nuclear potential to enable all-electron plane-wave calculations [Gygi J. Chem. Theory Comput. 2023, 19, 1300-1309.]. This potential V(r) is determined by inverting the Schrödinger equation for the wave function Ansatz ϕ(r) = exp[-h(r)]/√π with h(r) = r erf(ar) + b exp(-a²r²), where a and b are parameters. Gygi fixes b by demanding ϕ to be normalized, with the value b(a) depending on the strength of the regularization controlled by a. We begin this work by re-examining the determination of b(a) and find that the original 10-decimal tab

SUBMITTER: Lehtola S 

PROVIDER: S-EPMC10339670 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature