|Adding a new dimension to DFT calculations
of solids ...
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka and J. Luitz
Inst. f. Materials Chemistry, TU Vienna
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 ((L)APW) + 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
and has many features.
In the last years it became a tradition to have at least one "WIEN-workshop" every year, where new and experienced users can
learn more about the code, interchange ideas and share
experiences. This series started in 1993 in Vienna and subsequent
workshops were held not only in Vienna, but also in Trieste,
Isfahan (Iran) and last year for the first time in the US, at Penn State University .