Abstract
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.
| Original language | English (US) |
|---|---|
| Article number | 074101 |
| Journal | Journal of Chemical Physics |
| Volume | 152 |
| Issue number | 7 |
| DOIs | |
| State | Published - Feb 21 2020 |
Funding
We would like to thank the current and former colleagues of the WIEN2k group and external collaborators who have contributed to the development of the WIEN2k code (see our website282 or the WIEN2k user’s guide283). We also thank all the users keeping the WIEN2k mailing284 list alive. L.D.M. acknowledges support from the National Science Foundation, USA, under Grant No. DMR-1507101. P.B. acknowledges support from the Austrian Science Foundation (FWF) for Project W1243 (Solids4Fun).
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry