FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Person

Prof. Dr. Dr. h.c. Claudia Draxl

Draxl

Member since 06/2015
Email: claudia@fhi.mpg.de

RESEARCH TOPICS

RESEARCH GROUP: MAX PLANCK FELLOW GROUP

2023

Articles

  1. L. M. Ghiringhelli, C. Baldauf, T. Bereau, S. Brockhauser, C. Carbogno, J. Chamanara, S. Cozzini, S. Curtarolo, C. Draxl, S. Dwaraknath, Á. Fekete, J. Kermode, C. T. Koch, M. Kühbach, A. N. Ladines, P. Lambrix, M.-O. Lenz-Himmer, S. Levchenko, M. Oliveira, A. Michalchuk, R. Miller, B. Onat, P. Pavone, G. Pizzi, B. Regler, G.-M. Rignanese, J. Schaarschmidt, M. Scheidgen, A. Schneidewind, T. Sheveleva, C. Su, D. Usvyat, O. Valsson, C. Wöll, and M. Scheffler,
    Shared Metadata for Data-Centric Materials Science.
    Scientific Data 10, 626 (2023); https://doi.org/10.1038/s41597-023-02501-8
    Download: pdf

  2. M. Scheidgen, L. Himanen, A. N. Ladines, D. Sikter, M. Nakhaee, Á. Fekete, T. Chang, A. Golparvar, J. A. Márquez, S. Brockhauser, S. Brückner, L. M. Ghiringhelli, F. Dietrich, D. Lehmberg, T. Denell, A. Albino, H. Näsström, S. Shabih, F. Dobener, M. Kühbach, R. Mozumder, J. Rudzinski, N. Daelman, J. M. Pizarro, M. Kuban, P. Ondračka, H.-J. Bungartz, and C. Draxl,
    NOMAD: A distributed web-based platform for managing materials science research data.
    Journal of Open Source Software, 8 (90), 5388; https://doi.org/10.21105/joss.05388
    Download: pdf

2022

Articles

  1. W. Aggoune, A. Eljarrat, D. Nabok, K. Irmscher, M. Zupancic, Z. Galazka, M. Albrecht, C. Koch and C. Draxl,
    A consistent picture of excitations in cubic BaSnO3 revealed by combining theory and experiment.
    Communications Materials 3, 12 (2022); https://doi.org/10.1088/1361-648X/ac2864
    Download: pdf

  2. C. Carbogno, K.S. Thygesen, B. Bieniek, C. Draxl, L.M. 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 Computational Materials 8, 69 (2022); https://doi.org/10.1038/s41524-022-00744-4
    Download: pdf

  3. M. Scheffler, M. Aeschlimann, M. Albrecht, T. Bereau, H.-J. Bungartz, C. Felser, M. Greiner, A. Groß, C. T. 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); https://www.doi.org/10.1038/s41586-022-04501-x
    Download: pdf

  4. A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. V. Arbuznikov, P. W. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cancès, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A.Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. M. Köster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. Levy, M. Lewin, S. Liu, P.-F. Loos, N. T. Maitra, F. Neese, J. P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. R. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. B. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, X. W. Yang,
    DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science.
    Phys. Chem. Chem. Phys. 24, 28700-28781 (2022); https://doi.org/10.1039/D2CP02827A
    Download: pdf

2021

Articles

  1. C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. A. R. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang,
    OPTIMADE: an API for exchanging materials data.
    Scientific Data 8, 217 (2021); https://doi.org/10.1038/s41597-021-00974-z
    Download: pdf

  2. C. Draxl, M. Scheidgen, T. Zastrow, R. Ritz, H. Lederer, S. Heinzel and M. Scheffler,
    The NOMAD Laboratory
    In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 50–51 (2021).
    Download: pdf
  3. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
    GIMS: Graphical Interface for Materials Simulations.
    Journal of Open Source Software 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
    Download: pdf
  4. L. Schmidt-Mende, V. Dyakonov, S. Olthof, F. Ünlü, K. Moritz, T. Lê, S. Mathur, A. D. Karabanov, D. C. Lupascu, L. Herz, A. Hinderhofer, F. Schreiber, A. Chernikov, D. A. Egger, O. Shargaieva, C. Cocchi, E. Unger, M. Saliba, M. Malekshahi Byranvand, M. Kroll, F. Nehm, K. Leo, A. Redinger, J. Höcker, T. Kirchartz, J. Warby, E. Gutierrez-Partida, D. Neher, M. Stolterfoht, U. Würfel, M. Unmüssig, J. Herterich, C. Baretzky, J. Mohanraj, M. Thelakkat, C. Maheu, W. Jaegermann, T. Mayer, J. Rieger, T. Fauster, D. Niesner, F. Yang, S. Albrecht, T. Riedl, A. Fakharuddin, M. Vasilopoulou, Y. Vaynzof, D. Moia, J. Maier, M.Franckevi ̆cius, V. Gulbinas, R. A. Kerner, L. Zhao, B. P. Rand, N. Glück, T. Bein, F. Matteocci, L. Angelo Castriotta, A. Di Carlo, C. Draxl, and M. Scheffler,
    Roadmap: Organic-inorganic hybrid perovskite semiconductors and devices.
    APL Mater. 9, 109202 (2021); https://doi.org/10.1063/5.0047616
    Download: pdf

2020

Articles

  1. C. Draxl and M. Scheffler,
    Big-Data-Driven Materials Science and its FAIR Data Infrastructure. Plenary Chapter in Handbook of Materials Modeling (eds. S. Yip and W. Andreoni), Springer (2020); https://doi.org/10.1007/978-3-319-42913-7_104-1
    Reprint download: (password: Fritz-Haber): pdf1 or from Springer.com: pdf2
  2. Q. Fu, F. Wu, B. Wang, Y. Bu and C. Draxl,
    Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation. ACS Applied Materials and Interfaces 12 (35), 39352 (2020); https://doi.org/10.1021/acsami.0c12437
    Reprint download: pdf
  3. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
    GIMS: Graphical Interface for Materials Simulations. J. Open Source Softw. 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
    Reprint download: pdf
  4. A. Trunschke, C. Draxl, R. Schlögl and M. Scheffler,
    Digitale Katalyse. Jahrbuch Jahrbuch / Max-Planck-Gesellschaft 2019 , 11659628 (2020).
    Reprint download: mpg.de

2019

Articles

  1. C. Draxl,
    Artificial intelligence in materials science - hype or revolution? SPG Mitteilungen 59, 23 (2019).
    Reprint download: pdf
  2. C. Draxl and M. Scheffler,
    The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. J. Phys. Mater. 2, 036001 (2019); https://doi.org/10.1088/2515-7639/ab13bb
    Reprint download: pdf

  3. R. Schewski, K. Lion, A. Fiedler, C. Wouters, A. Popp, S.V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl, and M. Albrecht,
    Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting. APL Materials 7, 022515 (2019);  https://doi.org/10.1063/1.5054943

  4. A. Trunschke, Annette, C. Draxl, R. Schlögl, and M. Scheffler,
    Digitale Katalyse
    Download: pdf

Forschungsbericht 2019

  1. A. Trunschke, Annette, C. Draxl, R. Schlögl, and M. Scheffler,
    Digitale Katalyse
    Download: pdf

2018

Articles

  1. C. Draxl and M. Scheffler,
    NOMAD: The FAIR Concept for Big-Data-Driven Materials Science. Invited Review for MRS Bulletin 43, 676-682 (2018);  https://doi.org/10.1557/mrs.2018.208

  2. M. Scheffler and C. Draxl,
    Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft (2018).
    Publisher version: https://www.mpg.de/12066184/fhi-berlin_jb_2018?c=12090594

2017

Articles

  1. C. Draxl, F. Illas, and M Scheffler,
    Computational materials: Open data settled in materials theory, Nat. 548, 523 (2017).
    Reprint download: pdf
  2. L.M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl, and M. Scheffler,
    Learning physical descriptors for materials science by compressed sensing. New J. Phys. 19, 023017 (2017).
    Reprint download: pdf DOI: 10.1088/1367-2630/aa57bf.

2015

Articles

  1. L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, C. Draxl, and M. Scheffler,
    Big Data of Materials Science: Critical Role of the Descriptor. Phys. Rev. Lett. 114, 105503 (2015).
    Reprint download: pdf, Supplementary material: pdf

2012

Articles

  1. H. Jiang, R.I. Gómez-Abal, X.-Z. Li, C. Meisenbichler, C. Ambrosch-Draxl, and Matthias Scheffler,
    FHI-gap: A GW code based on the all-electron augmented plane wave method. Comp. Phys. Com. 184, 348-366 (2012).
    Reprint download: pdf
  2. X.Z. Li, R. Gómez-Abal, H. Jiang, C. Ambrosch-Draxl, and M. Scheffler,
    Impact of widely used approximations to the G0W0 method: An all-electron perspective. New J. Phys. 14, 023006 (2012).
    Reprint download: pdf

2010

Articles

  1. A. Tkatchenko, L. Romaner, O.T. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler,
    "Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces". MRS Bulletin 35, 435-442 (2010).
    Reprint download: pdf

2008

Articles

  1. R. Gómez-Abal, X. Li, M. Scheffler, and C. Ambrosch-Draxl,
    "Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors". Phys. Rev. Lett. 101, 106404 (2008).
    Reprint download: pdf

2007

Articles

  1. S. Sharma, J.K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, S. Shallcross, L. Nordström, and E.K.U. Gross,
    "First-principles approach to noncollinear magnetism: Towards spin dynamics". Phys. Rev. Lett. 98, 196405 (2007).
    Reprint download: pdf

1996

Articles

  1. B. Kohler, S. Wilke, M. Scheffler, R. Kouba, and C. Ambrosch-Draxl,
    "Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN", Comput. Phys. Commun. 94, 31-48 (1996).
    Reprint download: pdf

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