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The ``muffin-tin`` approximation used in early band calculations corresponds to retaining only the L=0 and M=0 component in the first expression of equ. (9) and only the K=0 component in the second. This (much older) procedure corresponds to taking the spherical average inside the spheres and the volume average in the interstitial region.
$\displaystyle V(r)=\left\{ {\begin{array}{ll} \sum
\limits_{lm}V_{lm}(r)Y_{lm}(...
...here}\\
\sum \limits_K V_K e^{iKr} & \mbox{outside sphere}
\end{array}}\right.$ (9)
Wien2k 密度泛函理论计算固体的电子结构软件
计算参数
能力带和态密度
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、平衡几何构型、结构优化、分子动力学
K.Parlinski's PHONON的接口Phonons
电场梯度、同质异能位移、**精细场
自旋较化（铁磁或反铁磁结构），自旋轨道耦合
x射线发射和吸收光谱，电子能谱
光学性质
费米表面
LDA, GGA, meta-GGA, LDA+U,轨道较化
中心和非中心对称的细胞，内置230个空间群
Institute of 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. WIEN2k is an all-electron scheme including relativistic effects and has many features. It has been licensed by more than 3000 user groups and has about 12000 citations on Google scholar (Blaha WIEN2k).
Wien2k 密度泛函理论计算固体的电子结构软件
计算参数
能力带和态密度
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、平衡几何构型、结构优化、分子动力学
K.Parlinski's PHONON的接口Phonons
电场梯度、同质异能位移、**精细场
自旋较化（铁磁或反铁磁结构），自旋轨道耦合
x射线发射和吸收光谱，电子能谱
光学性质
费米表面
LDA, GGA, meta-GGA, LDA+U,轨道较化
中心和非中心对称的细胞，内置230个空间群
We proudly announce that the
3000th license of WIEN2k
was granted free of charge to
Dr. Daniel Ion Bilc, Babeș-Bolyai University, Romania
We would also like to take the opportunity to thank all WIEN2k users for their continuous interest and the lively discussions on the WIEN2k-mailinglist. In particular we want to acknowledge all who have contributed to this package. This international cooperation is largely responsible for the success of WIEN2k.
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