WIEN2k

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.[1] Then, the next releases were WIEN93, WIEN97, and WIEN2k.[2]

See also

References

  1. ↑ P. Blaha, K. Schwarz, P. Sorantin, and S. B. Trickey, Comput. Phys. Commun. 59, 399 (1990).
  2. ↑ K. Schwarz and P. Blaha, Comput. Mater. Sci. 28, 259 (2003).

External links


This article is issued from Wikipedia - version of the Tuesday, March 08, 2016. The text is available under the Creative Commons Attribution/Share Alike but additional terms may apply for the media files.