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 .

实验室地址;北京市海淀区中关村北一街2号 邮编:100190
电话:010-82615007 传真:010-62569349