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WIEN2k

January 01, 1970

The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential (linearized) augmented plane-wave and local-orbitals [FP-(L)APW+lo] basis set to solve the Kohn–Sham equations of density functional theory.

WIEN2k
Original author(s)P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and L. D. Marks
Developer(s)Institute of Materials Chemistry, TU Wien
Initial release1990; 34 years ago (1990)
Stable release
WIEN2k_23.2[1] / February 15, 2023; 15 months ago (2023-02-15)[1]
Written inFortran 90
Operating systemLinux/Unix[2]
Available inEnglish
TypeDensity functional theory
LicenseProprietary (industry: 4000 €;[3] academic: 400 €[3])
Websitesusi.theochem.tuwien.ac.at

WIEN2k was originally developed by Peter Blaha and Karlheinz Schwarz from the Institute of Materials Chemistry of the Vienna University of Technology. The first public release of the code was done in 1990.[4] Then, the next releases were WIEN93, WIEN97, and WIEN2k.[5] The latest version WIEN2k_23.2 was released in February 2023.[6] It has been licensed by more than 3400 user groups and has about 16000 citations on Google scholar (Blaha WIEN2k).

WIEN2k uses density functional theory to calculate the electronic structure of a solid. It is based on the most accurate scheme for the calculation of the bond structure-the full potential energy (linear) augmented plane wave ((L) APW) + local orbit (lo) method. WIEN2k uses an all-electronic solution, including relativistic terms.

Features and calculated properties edit

WIEN2k works with both centrosymmetric and non-centrosymmetric lattices, with 230 built-in space groups. It supports a variety of functionals including local-density approximation (LDA), many different generalized gradient approximations (GGA), Hubbard models, on-site hybrids, meta-GGA and full hybrids, and can also include spin-orbit coupling and Van der Waals terms. It can be used for structure optimization, both unit cell dimensions and internal atomic positions. For the latter an adaptive fixed-point iteration is used which simultaneously solves for atomic positions and the electron density.[7] The code supports both OpenMP and MPI parallelization, which can be used efficiently in combination. It also supports parallelization by dispatching parts of the calculations to different computers.

A number of different properties can be calculated using the densities, many of these in packages which have been contributed by users over the years. WIEN2K can be used to calculate:

See also edit

References edit

  1. ^ a b "WIEN2k". Retrieved 2023-04-27.
  2. ^ "WIEN2k-Computer requirements". Retrieved 2018-07-28.
  3. ^ a b "Request and Registration". Retrieved 2018-07-29.
  4. ^ Blaha, P.; Schwarz, K.; Sorantin, P.; Trickey, S.B. (1990). "Full-potential, linearized augmented plane wave programs for crystalline systems". Computer Physics Communications. 59 (2): 399–415. Bibcode:1990CoPhC..59..399B. doi:10.1016/0010-4655(90)90187-6.
  5. ^ Schwarz, Karlheinz; Blaha, Peter (2003). "Solid state calculations using WIEN2k". Computational Materials Science. 28 (2): 259–273. doi:10.1016/S0927-0256(03)00112-5.
  6. ^ Blaha, Peter; Schwarz, Karlheinz; Tran, Fabien; Laskowski, Robert; K. H. Madsen, Georg; D. Marks, Laurence (2020). "WIEN2k: An APW+lo program for calculating the properties of solids". Journal of Chemical Physics. 152 (7): 074101. Bibcode:2020JChPh.152g4101B. doi:10.1063/1.5143061. PMID 32087668. S2CID 211260657.
  7. ^ Marks, L. D. (2021). "Predictive Mixing for Density Functional Theory (and Other Fixed-Point Problems)". Journal of Chemical Theory and Computation. 17 (9): 5715–5732. arXiv:2104.04384. doi:10.1021/acs.jctc.1c00630. ISSN 1549-9618.
  8. ^ Kuneš, Jan; Arita, Ryotaro; Wissgott, Philipp; Toschi, Alessandro; Ikeda, Hiroaki; Held, Karsten (2010). "Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions". Computer Physics Communications. 181 (11): 1888–1895. arXiv:1004.3934. doi:10.1016/j.cpc.2010.08.005.
  9. ^ Ambrosch-Draxl, Claudia; Sofo, Jorge O. (2006). "Linear optical properties of solids within the full-potential linearized augmented planewave method". Computer Physics Communications. 175 (1): 1–14. arXiv:cond-mat/0402523. doi:10.1016/j.cpc.2006.03.005.
  10. ^ Laskowski, Robert; Blaha, Peter (2014). "Calculating NMR chemical shifts using the augmented plane-wave method". Physical Review B. 89 (1). doi:10.1103/PhysRevB.89.014402. ISSN 1098-0121.
  11. ^ Schwarz, K; Wimmer, E (1980). "Electronic structure and X-ray emission spectra of YS in comparison with NbC". Journal of Physics F: Metal Physics. 10 (5): 1001–1012. doi:10.1088/0305-4608/10/5/028. ISSN 0305-4608.
  12. ^ Hébert, C. (2007). "Practical aspects of running the WIEN2k code for electron spectroscopy". Micron. 38 (1): 12–28. doi:10.1016/j.micron.2006.03.010.
  13. ^ Ahmed, S.J.; Kivinen, J.; Zaporzan, B.; Curiel, L.; Pichardo, S.; Rubel, O. (2013). "BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package". Computer Physics Communications. 184 (3): 647–651. doi:10.1016/j.cpc.2012.10.028.
  14. ^ Saini, Himanshu; Laurien, Magdalena; Blaha, Peter; Rubel, Oleg (2022). "WloopPHI: A tool for ab initio characterization of Weyl semimetals". Computer Physics Communications. 270: 108147. arXiv:2008.08124. doi:10.1016/j.cpc.2021.108147.

External links edit

  • WIEN2k homepage


 

This scientific software article is a stub. You can help Wikipedia by expanding it.

January 01, 1970
wien2k, package, computer, program, written, fortran, which, performs, quantum, mechanical, calculations, periodic, solids, uses, full, potential, linearized, augmented, plane, wave, local, orbitals, basis, solve, kohn, sham, equations, density, functional, th. The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids It uses the full potential linearized augmented plane wave and local orbitals FP L APW lo basis set to solve the Kohn Sham equations of density functional theory WIEN2kOriginal author s P Blaha K Schwarz G K H Madsen D Kvasnicka J Luitz R Laskowski F Tran and L D MarksDeveloper s Institute of Materials Chemistry TU WienInitial release1990 34 years ago 1990 Stable releaseWIEN2k 23 2 1 February 15 2023 15 months ago 2023 02 15 1 Written inFortran 90Operating systemLinux Unix 2 Available inEnglishTypeDensity functional theoryLicenseProprietary industry 4000 3 academic 400 3 Websitesusi wbr theochem wbr tuwien wbr ac wbr at WIEN2k was originally developed by Peter Blaha and Karlheinz Schwarz from the Institute of Materials Chemistry of the Vienna University of Technology The first public release of the code was done in 1990 4 Then the next releases were WIEN93 WIEN97 and WIEN2k 5 The latest version WIEN2k 23 2 was released in February 2023 6 It has been licensed by more than 3400 user groups and has about 16000 citations on Google scholar Blaha WIEN2k WIEN2k uses density functional theory to calculate the electronic structure of a solid It is based on the most accurate scheme for the calculation of the bond structure the full potential energy linear augmented plane wave L APW local orbit lo method WIEN2k uses an all electronic solution including relativistic terms Contents 1 Features and calculated properties 2 See also 3 References 4 External linksFeatures and calculated properties editWIEN2k works with both centrosymmetric and non centrosymmetric lattices with 230 built in space groups It supports a variety of functionals including local density approximation LDA many different generalized gradient approximations GGA Hubbard models on site hybrids meta GGA and full hybrids and can also include spin orbit coupling and Van der Waals terms It can be used for structure optimization both unit cell dimensions and internal atomic positions For the latter an adaptive fixed point iteration is used which simultaneously solves for atomic positions and the electron density 7 The code supports both OpenMP and MPI parallelization which can be used efficiently in combination It also supports parallelization by dispatching parts of the calculations to different computers A number of different properties can be calculated using the densities many of these in packages which have been contributed by users over the years WIEN2K can be used to calculate Density of states Electron and spin density Bader charges and critical points Wannier functions 8 Total energies and energy differences Fermi surfaces Optical properties 9 X ray structure factors Atomic forces from which phonon and elastic properties can be extracted Electric field gradients Nuclear magnetic resonance spectra 10 X ray emission and X ray absorption spectra 11 Electron energy loss spectra 12 Berry phase and related topological properties 13 14 See also editList of quantum chemistry and solid state physics softwareReferences edit a b WIEN2k Retrieved 2023 04 27 WIEN2k Computer requirements Retrieved 2018 07 28 a b Request and Registration Retrieved 2018 07 29 Blaha P Schwarz K Sorantin P Trickey S B 1990 Full potential linearized augmented plane wave programs for crystalline systems Computer Physics Communications 59 2 399 415 Bibcode 1990CoPhC 59 399B doi 10 1016 0010 4655 90 90187 6 Schwarz Karlheinz Blaha Peter 2003 Solid state calculations using WIEN2k Computational Materials Science 28 2 259 273 doi 10 1016 S0927 0256 03 00112 5 Blaha Peter Schwarz Karlheinz Tran Fabien Laskowski Robert K H Madsen Georg D Marks Laurence 2020 WIEN2k An APW lo program for calculating the properties of solids Journal of Chemical Physics 152 7 074101 Bibcode 2020JChPh 152g4101B doi 10 1063 1 5143061 PMID 32087668 S2CID 211260657 Marks L D 2021 Predictive Mixing for Density Functional Theory and Other Fixed Point Problems Journal of Chemical Theory and Computation 17 9 5715 5732 arXiv 2104 04384 doi 10 1021 acs jctc 1c00630 ISSN 1549 9618 Kunes Jan Arita Ryotaro Wissgott Philipp Toschi Alessandro Ikeda Hiroaki Held Karsten 2010 Wien2wannier From linearized augmented plane waves to maximally localized Wannier functions Computer Physics Communications 181 11 1888 1895 arXiv 1004 3934 doi 10 1016 j cpc 2010 08 005 Ambrosch Draxl Claudia Sofo Jorge O 2006 Linear optical properties of solids within the full potential linearized augmented planewave method Computer Physics Communications 175 1 1 14 arXiv cond mat 0402523 doi 10 1016 j cpc 2006 03 005 Laskowski Robert Blaha Peter 2014 Calculating NMR chemical shifts using the augmented plane wave method Physical Review B 89 1 doi 10 1103 PhysRevB 89 014402 ISSN 1098 0121 Schwarz K Wimmer E 1980 Electronic structure and X ray emission spectra of YS in comparison with NbC Journal of Physics F Metal Physics 10 5 1001 1012 doi 10 1088 0305 4608 10 5 028 ISSN 0305 4608 Hebert C 2007 Practical aspects of running the WIEN2k code for electron spectroscopy Micron 38 1 12 28 doi 10 1016 j micron 2006 03 010 Ahmed S J Kivinen J Zaporzan B Curiel L Pichardo S Rubel O 2013 BerryPI A software for studying polarization of crystalline solids with WIEN2k density functional all electron package Computer Physics Communications 184 3 647 651 doi 10 1016 j cpc 2012 10 028 Saini Himanshu Laurien Magdalena Blaha Peter Rubel Oleg 2022 WloopPHI A tool for ab initio characterization of Weyl semimetals Computer Physics Communications 270 108147 arXiv 2008 08124 doi 10 1016 j cpc 2021 108147 External links editWIEN2k homepage nbsp This scientific software article is a stub You can help Wikipedia by expanding it vte Retrieved from https en wikipedia org w index php title WIEN2k amp oldid 1213393742, wikipedia, wiki, book, books, library,

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