Calculation of optical properties with spin-orbit coupling for warm dense matter

DOI10.1016/J.CPC.2021.108029MaRDI QIDQ6156532zbMATH OpenOpenAlexFDO

Authors Nils Brouwer, Vanina Recoules, Natalie Holzwarth, Marc Torrent

Publication date 13 June 2023

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

Full work available at URL https://doi.org/10.1016/j.cpc.2021.108029

zbMATH Keywords

absorptiondensity functional theoryPAWspin-orbit couplingwarm dense matterXANES

Mathematics Subject Classification ID

Clifford algebras, spinors (15A66) Orbital mechanics (70M20) Statistical mechanics of metals (82D35) Computational density functional analysis in statistical mechanics (82M36) Frequency-response methods in control theory (93C80)

Recommendations

• Analytic spin-orbit coupling matrix element formulae in FLAPW calculations
• woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
• \texttt{OptaDOS}: a tool for obtaining density of states, core-level and optical spectra from electronic structure codes
• Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals
• Ab initio calculations of thermal conductivity of metals with hot electrons

Cites work

• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions
• Electronic Structure
• Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets
• Modern quantum mechanics
• The Boltzmann Equation in the Theory of Electrical Conduction in Metals

This page was built for publication: Calculation of optical properties with spin-orbit coupling for warm dense matter

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6156532)