TY - JOUR
T1 - WIEN2k
T2 - An APW+lo program for calculating the properties of solids
AU - Blaha, Peter
AU - Schwarz, Karlheinz
AU - Tran, Fabien
AU - Laskowski, Robert
AU - Madsen, Georg K.H.
AU - Marks, Laurence D.
N1 - Funding Information:
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).
Publisher Copyright:
© 2020 Author(s).
PY - 2020/2/21
Y1 - 2020/2/21
N2 - 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.
AB - 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.
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U2 - 10.1063/1.5143061
DO - 10.1063/1.5143061
M3 - Article
C2 - 32087668
AN - SCOPUS:85079768274
SN - 0021-9606
VL - 152
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 7
M1 - 074101
ER -