Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets

DOI10.1016/J.CPC.2017.08.008MaRDI QIDQ2100565zbMATH OpenOpenAlexFDO

Authors L. Calderín, S. B. Trickey, Valentin V. Karasiev

Publication date 24 November 2022

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1707.08437

zbMATH Keywords

plane waveelectrical conductivityelectron transportKohn-Sham density functional theoryKubo-Greenwoodprojector augmented wave

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX)

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Cites work

• scientific article; zbMATH DE number 1306464 (Why is no real title available?)
• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions
• Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso
• The Boltzmann Equation in the Theory of Electrical Conduction in Metals

Cited in

(3)

• Calculation of optical properties with spin-orbit coupling for warm dense matter
• On the delta function broadening in the Kubo-Greenwood equation
• KGEC

Describes a project that uses

Uses Software

• Quantum Espresso

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