High partial waves contribution in calculations of the polyvalent atoms

TL;DR

This paper presents a method using valence perturbation theory to estimate the contributions of high partial waves in atomic calculations, improving the accuracy and reliability of theoretical error assessments.

Contribution

It introduces a novel approach to estimate truncation corrections from high partial waves using valence perturbation theory, enhancing computational efficiency.

Findings

High partial waves significantly impact atomic property calculations.

The proposed method provides reliable estimates of truncation errors.

This approach can improve the accuracy of atomic property predictions.

Abstract

High accuracy calculations of atomic properties require using long basis sets. In particular, it is necessary to include large number of partial waves and estimate truncation corrections. The convergence in partial waves is known to be rather slow, so calculations become very costly. We use valence perturbation theory [PRA \textbf{105}, 052805 (2022)] to calculate contribution of the high partial waves and estimate truncation corrections. These estimates may be useful to make assessment of theoretical error in atomic calculations more reliable.