Electronic structure calculations of solids using the WIEN2k package for material sciences
DOI10.1016/S0010-4655(02)00206-0zbMATH Open1004.81583WikidataQ56679503 ScholiaQ56679503MaRDI QIDQ696404FDOQ696404
Karlheinz Schwarz, P. Blaha, Georg K. H. Madsen
Publication date: 12 September 2002
Published in: Computer Physics Communications (Search for Journal in Brave)
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linearizationdensity functional theoryKohn-Sham equationsrelativistic effectsaugmented plane wave methodfull potentiallocal orbitalsmixed basis sets
Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Many-body theory; quantum Hall effect (81V70) Statistical mechanics of solids (82D20) Software, source code, etc. for problems pertaining to quantum theory (81-04)
Cites Work
Cited In (21)
- \textsc{Gibbs2}: A new version of the quasi-harmonic model code. I. Robust treatment of the static data
- An approximate eigensolver for self-consistent field calculations
- A discontinuous Galerkin scheme for full-potential electronic structure calculations
- Multi-objective list scheduling of workflow applications in distributed computing infrastructures
- Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
- Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism
- Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators
- Electronic Structure Calculations for Solids and Molecules
- WannSymm: a symmetry analysis code for Wannier orbitals
- Analytic spin-orbit coupling matrix element formulae in FLAPW calculations
- WIEN2k
- critic: a new program for the topological analysis of solid-state electron densities
- Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
- Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
- An implementation of the atoms in molecules theory to the FPLAPW method
- Electronic and optical properties of BaO, BaS, BaSe, BaTe and BaPo compounds under hydrostatic pressure
- Title not available (Why is that?)
- \texttt{WannierTools}: an open-source software package for novel topological materials
- Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
- TC++: first-principles calculation code for solids using the transcorrelated method
- WanTiBEXOS: a Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids
Uses Software
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