Blaha Peter, Schwarz Karlheinz, Tran Fabien, Laskowski Robert, Madsen Georg K H, Marks Laurence D
Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
Institute of High Performance Computing, ASTAR, 1 Fusionopolis Way, #16-16, Connexis 138632, Singapore.
J Chem Phys. 2020 Feb 21;152(7):074101. doi: 10.1063/1.5143061.
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn-Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given.
WIEN2k程序基于增强平面波加局域轨道（APW+lo）方法来求解密度泛函理论的Kohn-Sham方程。APW+lo方法在全势处理中自洽地考虑了所有电子（芯电子和价电子），在WIEN2k中得到了非常有效的实现，因为它提供了各种类型的并行化，并且可以使用许多优化的数值库。可以计算许多性质，从基本性质，如电子能带结构或优化的原子结构，到更专门的性质，如核磁共振屏蔽张量或电极化。在简要介绍APW+lo方法之后，我们详细回顾了WIEN2k（版本19）的用法、功能和特性。文中提到了交换关联泛函的各种选项、性质和可用近似，以及可以与WIEN2k一起使用的外部库或程序。还给出了相关应用的参考文献和一些示例。
