WIEN2k: An APW+lo program for calculating the properties of solids

• Published in: The Journal of chemical physics Vol. 152; no. 7; pp. 074101 - 74130
• Main Authors: Blaha, Peter, Schwarz, Karlheinz, Tran, Fabien, Laskowski, Robert, Madsen, Georg K. H., Marks, Laurence D.
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 21.02.2020
• Subjects: Atomic structure; Density functional theory; Electric polarization; Magnetic shielding; Mathematical analysis; NMR; Nuclear magnetic resonance; Parallel processing; Plane waves; Properties (attributes); Tensors

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 efficien...