WIEN2k

swMATH4975MaRDI QIDQ17122FDOQ17122

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Described by source

• Iterative diagonalization in augmented plane wave based methods in electronic structure calculations
• Electronic structure calculations of solids using the WIEN2k package for material sciences

Cited In (36)

• \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
• Data mining density of states spectra for crystal structure classification: An inverse problem approach
• Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism
• First-principles calculations of the YBa\(_{2}\)Cu\(_{3}\)O\(_{7}\)/PrBa\(_{2}\)Cu\(_{3}\)O\(_{7}\) interface
• Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators
• Electronic structure of Li\(_3\)GaN\(_2\)
• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
• ELECTRONIC AND OPTICAL PROPERTIES OF BaO, BaS, BaSe, BaTe AND BaPo COMPOUNDS UNDER HYDROSTATIC PRESSURE
• Finite element calculations for systems with multiple Coulomb centers
• Theoretical investigations on the elastic and thermodynamic properties of \(\text{Ti}_{2}\text{AlC}_{0.5}\text{N}_{0.5}\) solid solution
• \texttt{Wien2wannier}: from linearized augmented plane waves to maximally localized Wannier functions
• The highest superconvergence of the tri-linear element for Schrödinger operator with singularity
• First-principles study on electronic structure and elastic properties of \(\text{Ti}_{2}\text{SC}\)
• ATAT{\@}WIEN2k: an interface for cluster expansion based on the linearized augmented planewave method
• Ab initio molecular simulations with numeric atom-centered orbitals
• The effect of pressure on electronic and magnetic properties of MnAs crystal
• woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
• Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
• Fast solution of Schrödinger's equation using linear combinations of plane waves
• 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
• Block iterative eigensolvers for sequences of correlated eigenvalue problems
• Correlations in sequences of generalized eigenproblems arising in density functional theory
• Boltztrap. A code for calculating band-structure dependent quantities
• High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods
• First-principles calculation of \(Z_2\) topological invariants within the FP-LAPW
• FHI-gap: a \(GW\) code based on the all-electron augmented plane wave method
• Ab initio investigation of phase separation in Ca\({}_{1 - x}\)Zn\({}_{x}\)O alloys
• Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory
• Structure and electronic properties of native and defected gallium nitride nanotubes
• Multi-domain muffin tin finite element density functional calculations for small molecules
• Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
• ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems

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