Analytic spin-orbit coupling matrix element formulae in FLAPW calculations

DOI10.1006/JCPH.2001.6830MaRDI QIDQ5951853zbMATH OpenOpenAlexFDO

Authors S. J. Youn, Wolfgang Mannstadt, A. J. Freeman

Publication date 14 May 2003

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1006/jcph.2001.6830

zbMATH Keywords

electronic structurefull-potential, linearily augmented, plane wave methodsolids with heavy elements

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Quantum optics (81V80) Statistical mechanics of solids (82D20)

Recommendations

• Electronic structure calculations of solids using the WIEN2k package for material sciences
• Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method
• A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis
• Spin-orbit multireference configuration interaction method and applications to systems containing heavy atoms
• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations

Cited in

(6)

• High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods
• Aspects of spin-orbit effects in compounds containing heavy elements
• Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals
• Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method
• Calculation of optical properties with spin-orbit coupling for warm dense matter
• Electronic structure calculations of solids using the WIEN2k package for material sciences

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