a full-potential all-electron package implementing linearized augmented planewave methods


The list below represents publications that include implementations or benchmarks results. They are relevant for citing the code in general or certain aspects of it. If you use the code, please, cite Ref. 2 in all publications.

  1. M. R. Carbone, F. Meng, C. Vorwerk, B. Maurer, F. Peschel, X. Qu, E. Stavitski, C. Draxl, J. Vinson, and D. Lu
    Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
    preprint (2022). DOI  arXiv
  2. V. Gavini, S. Baroni, V. Blum, D. R. Bowler, A. Buccheri, J. R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J. M. Herbert, S. Kokott, T. D. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J. E. Pask, C. Plessl, L. E. Ratcliff, R. M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T. L. Windus, Q. Xu, V. W.-Z. Yu, and D. Perez 
    Roadmap on Electronic Structure Codes in the Exascale Era
    submitted to Model. Simul. Mat. Sci. Eng. (2022). DOI  arXiv
  3. A. Gulans and C. Draxl
    Influence of spin-orbit coupling on chemical bonding
    preprint (2022). DOI  arXiv  data
  4. A. M. Teale, et al.
    DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
    PCCP 47 (2022). DOI  ChemRxiv
  5. N. Salas-Illanes, D.  Nabok, and C. Draxl
    Electronic structure of representative band-gap materials by all-electron quasi-particle self-consistent GW calculations
    Phys. Rev. B 106, 045143 (2022). DOI  data
  6. C. Vorwerk, F. Sottile, and C. Draxl 
    All-electron many-body approach to resonant inelastic-ray scattering
    PCCP 24, 17439 (2022). DOI  arXiv  data
  7. R. Rodrigues Pela and C. Draxl
    Ehrenfest dynamics implemented in the all-electron package exciting
    Electronic Structure 4, 037001 (2022). DOI  arXiv  data
  8. M. Scheffler, M. Aeschlimann, M. Albrecht, T. Bereau, H.-J. Bungartz, C. Felser, M. Greiner, A. Groß, C. Koch, K. Kremer, W. E. Nagel, M. Scheidgen, C. Wöll, and C. Draxl
    FAIR data enabling new horizons for materials research
    Nature 604, 635 (2022). DOI
  9. B. Maurer, C. Vorwerk, and C. Draxl 
    Rashba and Dresselhaus effects in two-dimensional Pb-I-based perovskites
    Phys. Rev. B 105, 155149 (2022). DOI  arXiv  data
  10. C. Carbogno, K. S. Thygesen, B. Bieniek, C. Draxl, L. Ghiringhelli, A. Gulans, O. T. Hofmann, K. W. Jacobsen, S. Lubeck, J. J. Mortensen, M. Strange, E. Wruss, and M. Scheffler
    Numerical Quality Control for DFT-based Materials Databases
    npj Comput. Mater. 8, 69 (2022). DOI  arXiv  data
  11. R. Rodrigues Pela and C. Draxl
    All-electron full-potential implementation of real-time TDDFT in exciting
    Electronic Structure 3, 037001 (2021). DOI  arXiv  data
  12. E. Shirley, J. Vinson, F. M. F. de Groot, H. Elnaggar, F. Frati, R. Wang, M. Delgado-Jaime, M. van Veenendaal, M. Haverkort, R. Green, Y. Kvashnin, A. Hariki,  H. Ramanantoanina, C. Daul, B. Delley, M. Odelius, M. Lundberg, O. Kuhn, S. Bokarev, K. Gilmore, M. Stener, G. Fronzoni, P. Decleva, P. Kruger, M. Retegan, J. Fernandez-Rodriguez, G. van der Laan, Y. Joly, C. Vorwerk, C. Draxl, J. Rehr, A. Tanaka, and H. Ikeno,
    2p x-ray absorption spectroscopy of 3d transition metal systems
    J. Elec. Spec. 249, 147061 (2021). DOI
  13. C. Draxl and C. Cocchi
    exciting core-level spectroscopy
    Int. Tab. Cryst. 1 (2021). DOI  arXiv  data
  14. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler
    GIMS: Graphical Interface for Materials Simulations
    J. Open Source Softw. 6, 2767 (2021). DOI
  15. Robust mixing in self-consistent linearized augmented planewave calculations
    Electronic Structure 2, 037001 (2020). DOI  arXiv  data
  16. S. Tillack, A. Gulans, and C. Draxl
    Maximally localized Wannier functions within the (L)APW+LO method
    Phys. Rev. B 101, 235102 (2020). DOI  arXiv  data
  17. F. Henneke, L. Lin, C. Vorwerk, C. Draxl, R. Klein, and C. Yang
    Fast optical absorption spectra calculations for periodic solid state systems
    Commun. Appl. Math. Comp. Sci. 15, 89  (2020). DOI  arXiv
  18. C. Vorwerk, B. Aurich, C. Cocchi, and C. Draxl
    Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the exciting code
    Electronic Structure, 1, 037001 (2019). DOI  arXiv
  19. C. Draxl and M. Scheffler
    The NOMAD Laboratory: From Data Sharing to Artificial Intelligence
    J. Phys. Mater. 2, 036001 (2019). DOI
  20. C. Draxl and M. Scheffler
    NOMAD: The FAIR Concept for Big-Data-Driven Materials Science
    MRS Bulletin 43, 676 (2018). DOI  arXiv
  21. A. Gulans, A. Kozhevnikov, and C. Draxl
    Microhartree precision in density functional theory calculations
    Phys. Rev. B 97, 161105(R) (2018). DOI  arXiv  data
  22. J. Gesenhues, D. Nabok, M. Rohlfing, and C. Draxl
    Analytical representation of dynamical quantities in GW from a matrix resolvent
    Phys. Rev. B 96 245124 (2017). DOI
  23. F. Fan, H. Wu, D. Nabok, S. Hu, R. Wei, C. Draxl, and A. Stroppa
    Electric-magneto-optical Kerr effect in a hybrid organic-inorganic perovskite
    J. Am. Chem. Soc. 139, 12883 (2017). DOI
  24. R. Rodrigues Pela, A. Gulans, and C. Draxl
    The LDA-1/2 method implemented in the exciting code
    Comp. Phys. Commun. 220, 263 (2017). DOI
  25. Y. Gillet, S. Kontur, M. Giantomassi, C. Draxl, and X. Gonze
    Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
    Sci. Rep. 7, 7344 (2017). DOI
  26. C. Vorwerk, C. Cocchi, and C. Draxl
    Addressing elctron-hole correlation in core excitations of solids: A first-principles all-electron approach based on many-body perturbation theory
    Phys. Rev. B. 95, 155121 (2017). arXiv  DOI  data
  27. R. Rodrigues Pela, U. Werner, D. Nabok, and C. Draxl
    Probing the LDA-1/2 method as a starting point for G0W0 calculations
    Phys. Rev. B 94, 235141 (2016). DOI
  28. D. Nabok, A. Gulans, and C. Draxl
    Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented planewave method
    Phys. Rev. B 94, 035418 (2016). arXiv  DOI
  29. K. Lejaeghere et al.
    Reproducibility in density-functional theory calculations of solids
    Science 351, aad3000 (2016). DOI  data
  30. C. Vorwerk, C. Cocchi, and C. Draxl
    Layer Optics: Microscopic modeling of optical coeffcients in layered materials
    Comp. Phys. Commun. 201, 119-125 (2016). DOI
  31. S. Rigamonti, S. Botti, C. Draxl, L. Reining, V. Veniard, and F. Sottile
    Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme
    Phys. Rev. Lett. 114, 146402 (2015). DOI
  32. A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok, P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner, and C. Draxl
    exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
    J. Phys: Condens. Matter (Topical Review) 26, 363202 (2014).
  33. R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig, and C. Draxl
    ElaStic: A tool for calculating second-order elastic constants from first principles
    Comp. Phys. Commun. 184, 1861 (2013). DOI