Supplementary data for 'Self-consistent and detailed opacities from a non-equilibrium average-atom model'

Modern density functional theory (DFT) is a powerful tool for accurately predicting self-consistent material properties such as equations of state, transport coefficients and opacities in high energy density plasmas, but it is generally restricted to conditions of local thermodynamic equilibrium (LTE) and produces only averaged electronic states instead of detailed configurations. We propose a simple modification to the bound-state occupation factor of a DFT-based average-atom model that captures essential non-LTE effects in plasmas—including autoionization and dielectronic recombination—thus extending DFT-based models to new regimes. We then expand the self-consistent electronic orbitals of the non-LTE DFT-AA model to generate multi-configuration electronic structure and detailed opacity spectra.This article is part of the theme issue ‘Dynamic and transient processes in warm dense matter’.

现代密度泛函理论（DFT）是一种可精准预测高能密度等离子体中物态方程、输运系数与不透明度等自洽材料属性的强大工具，但其通常仅适用于局域热力学平衡（LTE）条件，且仅能输出平均化的电子态，而非细致的电子组态。我们提出了一种针对基于DFT的平均原子模型的简易修正方案，该方案可捕捉等离子体中包括自电离与双电子复合在内的关键非局域热力学平衡效应，从而将基于DFT的模型拓展至全新的物理参数区间。随后我们将该非LTE的DFT基平均原子模型的自洽电子轨道进行拓展，以生成多组态电子结构与细致不透明度光谱。本文属于《温稠密物质中的动态与瞬态过程》专题栏目。