Substances with a complex electronic structure exhibit non-Drude optical properties that are challenging to interpret experimentally and theoretically. In our recent paper [Phys. Rev. E 105, 035307 (2022)], we offered a computational method based on the continuous Kubo-Greenwood formula, which expresses dynamic conductivity as an integral over the electron spectrum. In this Letter, we propose a methodology to analyze the complex conductivity using liquid Zr as an example to explain its nontrivial behavior. To achieve this, we apply the continuous Kubo-Greenwood formula and extend it to include the imaginary part of the complex conductivity into the analysis. Our method is suitable for a wide range of substances, providing an opportunity to explain optical properties from ab initio calculations of any difficulty.

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• Density of states
• Dielectric properties
• Electrical conductivity
• First-principles calculations
• Optical conductivity
• Liquid metals
• Warm-dense matter
• Ab initio molecular dynamics
• Density functional theory
• Drude model
• Linear response theory