Wien2K：由密度泛函(DFT)理论进行固体电子结构计算的软件

　　官方主页：http://www.wien2k.at/

　　中文介绍

　　用密度泛函理论计算固体的电子结构。它基于键结构计算最准确的方案——完全势能(线性)增广平面波((L)APW)+局域轨道(lo)方法。在密度泛函中可以使用局域(自旋)密度近似(LDA)或广义梯度近似(GGA)。WIEN 2000使用全电子方案，包含相对论影响。

　　英文介绍

　　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), twice at PennState (US), in Kyoto (Japan) and at UCLA (California,US). In April 2006 we have held a WIEN2k-workshop in Vienna, which was joined together with the DFTEM2006 conference in honor of Karlheinz Schwarz, where we celebrated his 65th birthday.

　　For 2007 we plan two workshops, one organized by the Inst. of High Performance Computing (IHCP) in Singapore and one again at PennState Univ. in the US organized by J.Sofo.

　　功能

　　1、计算固体特性。

　　2、键能和态密度，电子密度和自旋密度，X射线结构因子，Baders的“分子中的原子”概念，总能量，力，平衡结构，结构优化，分子动力学，电场梯度，异构体位移，超精细场，自旋极化(铁磁性和反铁磁性结构)，自旋-轨道耦合，X射线发射和吸收谱，电子能量损失谱计算固体的光学特性。

　　3、费米表面。

　　4、LDA，GGA，meta-GGA，LDA+U，轨道极化。

　　5、中心对称和非中心对称晶格，内置230个空间群。

　　6、图形用户界面和用户指南。

　　7、友好的用户环境W2web (WIEN to WEB)可以很容易的产生和修改输入文件

　　8、帮助用户执行各种任务(如电子密度，态密度等。

　　平台：Unix / Linux。