Rydberg transition frequencies from the Local Density Approximation

TL;DR

This paper presents a method to accurately determine Rydberg transition frequencies from LDA density functional calculations, achieving high precision despite the short-ranged potential limitations.

Contribution

The authors introduce a novel approach to extract Rydberg excitations from LDA calculations, improving accuracy of quantum defect predictions.

Findings

Quantum defects predicted with less than 5% error

Transition frequency errors less than 0.1 eV for He and Ne

Method effectively compensates for short-range potential limitations

Abstract

A method is given that extracts accurate Rydberg excitations from LDA density functional calculations, despite the short-ranged potential. For the case of He and Ne, the asymptotic quantum defects predicted by LDA are in less than 5% error, yielding transition frequency errors of less than 0.1eV.