Uncertainty Estimates for Theoretical Atomic and Molecular Data

TL;DR

This paper reviews sources of uncertainty in theoretical atomic and molecular data crucial for plasma modeling, focusing on model uncertainties from quantum mechanical approximations and providing guidelines for routine uncertainty estimation.

Contribution

It introduces a systematic approach to estimate uncertainties in atomic and molecular data derived from quantum mechanical models.

Findings

Identifies key sources of uncertainty in atomic and molecular data

Provides guidelines for routine uncertainty estimation in data calculations

Highlights the importance of accounting for model approximations

Abstract

Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We concentrate on model uncertainties due to approximations to the fundamental many-body quantum mechanical equations and we aim to provide guidelines to estimate uncertainties as a routine part of computations of data for structure and scattering.