Electronic structure calculations of solids using the WIEN2k package for material sciences

DOI10.1016/S0010-4655(02)00206-0zbMath1004.81583WikidataQ56679503 ScholiaQ56679503MaRDI QIDQ696404

Karlheinz Schwarz, Peter Blaha, Georg K. H. Madsen

Publication date: 12 September 2002

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

zbMATH Keywords

linearizationdensity functional theoryrelativistic effectsKohn-Sham equationsaugmented plane wave methodfull potentiallocal orbitalsmixed basis sets

Mathematics Subject Classification ID

Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20) Software, source code, etc. for problems pertaining to quantum theory (81-04) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Related Items (13)

Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory ⋮ Iterative diagonalization in augmented plane wave based methods in electronic structure calculations ⋮ critic: a new program for the topological analysis of solid-state electron densities ⋮ An approximate eigensolver for self-consistent field calculations ⋮ WannSymm: a symmetry analysis code for Wannier orbitals ⋮ \textsc{Gibbs2}: A new version of the quasi-harmonic model code. I. Robust treatment of the static data ⋮ Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique ⋮ Multi-objective list scheduling of workflow applications in distributed computing infrastructures ⋮ A discontinuous Galerkin scheme for full-potential electronic structure calculations ⋮ Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators ⋮ WIEN2k ⋮ ELECTRONIC AND OPTICAL PROPERTIES OF BaO, BaS, BaSe, BaTe AND BaPo COMPOUNDS UNDER HYDROSTATIC PRESSURE ⋮ Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations

Uses Software

• WIEN97
• wien-speedup

Cites Work

• Improving the efficiency of FP-LAPW calculations

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