Electronic structure calculation


The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave (FP-LAPW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. In DFT the local (spin) density approximation (LDA) or the improved version of the generalized gradient approximation (GGA) can be used. WIEN2k is an all-electron scheme including relativistic effects.

Other useful programs for electronic structure calculations:

  • BoltzTrap (Boltzmann Transport Properties) - program for calculating the semi-classic transport coefficients.
  • AIM - atoms in molecules.
  • XCrySDen - crystalline and molecular structure visualization program.
  • Phonopy - phonon dispersion curves and density spectra.
  • FPLO - full-potential local-orbital minimum-basis code.
  • VASP - ab-initio quantum-mechanical molecular dynamics using pseudopotentials and a plane wave basis set.
Laboratory of Oxide Materials

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  Edit   Last change: 17. 10. 2017 (K. Knížek)