WIEN2k

WIEN2k
Original author(s) Peter Blaha, Karlheinz Schwarz, Georg Kent Hellerup Madsen, Dieter Kvasnicka, J. Luitz, R. Laskowski, Fabien Tran and L. D. Marks
Developer(s) Institute of Materials Chemistry, TU Wien
Initial release 1990 (1990)
Stable release
WIEN2k_18.2[1] / July 17, 2018 (2018-07-17)[1]
Written in Fortran 90
Operating system Linux/Unix[2]
Available in English
Type Molecular dynamics
License Proprietary (industry: 4000 €[3]; accademic: 400 €[3])
Website susi.theochem.tuwien.ac.at

The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential (linearized) augmented plane-wave and local-orbitals [FP-(L)APW+lo] basis set to solve the Kohn–Sham equations of density functional theory.

WIEN2k was originally developed by Peter Blaha and Karlheinz Schwarz from the Institute of Materials Chemistry of the Vienna University of Technology. The first public release of the code was done in 1990.[4] Then, the next releases were WIEN93, WIEN97, and WIEN2k.[5]

See also

References

  1. 1 2 "WIEN2k". Retrieved 2018-07-29.
  2. ↑ "WIEN2k-Computer requirements". Retrieved 2018-07-28.
  3. 1 2 "Request and Registration". Retrieved 2018-07-29.
  4. ↑ Blaha, P.; Schwarz, K.; Sorantin, P.; Trickey, S.B. (1990). "Full-potential, linearized augmented plane wave programs for crystalline systems". Computer Physics Communications. 59: 399–415. doi:10.1016/0010-4655(90)90187-6.
  5. ↑ Schwarz, Karlheinz; Blaha, Peter (2003). "Solid state calculations using WIEN2k". Computational Materials Science. 28: 259–273. doi:10.1016/S0927-0256(03)00112-5.
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