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

DOI10.1016/j.cpc.2017.08.008OpenAlexW2738363420MaRDI QIDQ2100565

S. B. Trickey, L. Calderín, 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 waveelectron transportelectrical conductivityKohn-Sham density functional theoryKubo-Greenwoodprojector augmented wave

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX)

Related Items (3)

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

Uses Software

• Quantum Espresso

Cites Work

• Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso
• The Boltzmann Equation in the Theory of Electrical Conduction in Metals
• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions
• Unnamed Item

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