FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI Molecular Physics Department
of the Max Planck Society

Publications

Publications of the NOMAD Laboratory

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2019

Articles

  1. A. Alvermann, A. Basermann, H.-J. Bungartz, C. Carbogno, D. Ernst, H. Fehske, Y. Futamura, M. Galgon, G. Hager, S. Huber, T. Huckle, A. Ida, A. Imakura, M. Kawai, S. Köcher, M. Kreutzer, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Nakajima, L. Nemec, K. Reuter, M. Rippl, M. Röhrig-Zöllner, T. Sakurai, M. Scheffler, C. Scheurer, F. Shahzad, D. Simoes Brambila, J. Thies, and G. Wellein,
    Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan J. Indust. Appl. Math. 36, 699-717 (2019); https://doi.org/10.1007/s13160-019-00360-8
    Reprint download: pdf
  2. M. Andersen, S.V. Levchenko, M. Scheffler, and K. Reuter,
    Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catal. 9, 2752-2759 (2019); https://doi.org/10.1021/acscatal.8b04478
    Reprint download: pdf

  3. P. S. Bagus, C. J. Nelin, X. Zhao, S.V. Levchenko, E. Davis, X. Weng, F. Späth, C. Papp, H. Kuhlenbeck and H.-J. Freund,
    Revisiting surface core-level shifts for ionic compounds. Physical Review B 100 (11), 115419 (2019); https://doi.org/10.1103/PhysRevB.100.115419
    Reprint download: pdf

  4. P. S. Bagus, C. J. Nelin, S. V. Levchenko, X. Zhao, E. Davis, H. Kuhlenbeck and H.-J. Freund,
    Surface core level BE shifts for CaO(100): insights into physical origins. Physical Chemistry Chemical Physics 21 (45), 25431 (2019); https://doi.org/10.1039/c9cp04847b
    Reprint download: pdf

  5. C.J. Bartel, C. Sutton, B.R. Goldsmith, R. Ouyang, C.B. Musgrave, L.M. Ghiringhelli, and M. Scheffler,
    New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides. Sci. Adv. 5, eaav0693 (2019); https://doi.org/10.1126/sciadv.aav0693
    Reprint download: pdf, Supplementary material: pdf

  6. F. Belviso, V.E.P. Claerbout, A. Comas-Vives, N.S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L.M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S.K. Kauwe, J.L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H.S. Sen, J.M. Skelton, T.D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H.J. Zhao, D. Puggioni, R. Cortese and A. Cammarata,
    Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), 14939 (2019); https://doi.org/10.1021/acs.inorgchem.9b01785
    Reprint download: pdf

  7. C. Draxl,
    Artificial intelligence in materials science - hype or revolution? SPG Mitteilungen 59, 23 (2019).
    Reprint download: pdf
  8. 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
  9. B.R. Goldsmith, J. Florian, J.-X. Liu, Ph. Gruene, J.T. Lyon, D.M. Rayner, A. Fielicke, M. Scheffler, and L.M. Ghiringhelli,
    Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Phys. Rev. Mat. 3, 016002 (2019); https://doi.org/10.1103/PhysRevMaterials.3.016002
    Reprint download: pdf
  10. D. Guedes-Sobrinho, W. Wang, I. Hamilton, J.L.F. Da Silva, and L.M. Ghiringhelli,
    (Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature. J. Phys. Chem. Lett. 10, 685-692 (2019); https://doi.org/10.1021/acs.jpclett.8b03397
    Reprint download: pdf, Supplementary material: pdf
  11. K.W. Jacobsen and M. Scheffler,
    The role of data and artificial intelligence Research needs towards sustainable production of fuels and chemicals, 79-90 (2019).
    Reprint download: pdf
  12. P. Kůs, A. Marek, S.S. Köcher, H.-H. Kowalski, C. Carbogno, Ch. Scheurer, K. Reuter, M. Scheffler, and H. Lederer.
    Optimizations of the Eigensolvers in the ELPA Library. Parallel Computing 85, 167 (2019); https://doi.org/10.48550/arXiv.1811.01277
    Preprint download: Arxiv

  13. V. Kapil, E. Engel, M. Rossi and M. Ceriotti,
    Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation 15 (11), 5845 (2019); https://doi.org/10.1021/acs.jctc.9b00596
    Reprint download: pdf

  14. M.-O. Lenz, T. A. R. Purcell, D. Hicks, S. Curtarolo, M. Scheffler, C. Carbogno,
    Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019); https://doi.org/10.1038/s41524-019-0254-4
    Reprint download: pdf

  15. S.V. Levchenko and M. Scheffler,
    Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Comput. Phys. Comm. 237, 42-46 (2019); https://doi.org/10.1016/j.cpc.2018.11.004
    Reprint download: pdf

  16. M. Li, Y. Luo, X. Hu, Z.-K. Han, X. Liu and J. Cui,
    Co-regulation of the copper vacancy concentration and point defects leading to the enhanced thermoelectric performance of Cu3In5Te9-based chalcogenides. RSC Advances 9 (54), 31747 (2019); https://doi.org/10.1039/C9RA06565B
    Reprint download: pdf

  17. Y. Litman, J. Behler and M. Rossi,
    Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, 526 (2020); https://doi.org/10.1039/C9FD00056A
    Reprint download: pdf

  18. M.-M. Millet, G. Algara-Siller, S. Wrabetz, A. Mazheika, F. Girgsdies, D. Teschner, F. Seitz, A. Tarasov, S.V. Levchenko, R. Schlögl, and E. Frei,
    Ni Single Atom Catalysts for CO2 Activation. J. Am. Chem. 141, 2451-2461 (2019); https://doi.org/10.1021/jacs.8b11729

  19. J.K. Nørskov, et al.
    Research needs towards sustainable production of fuels and chemicals. (2019).
    Reprint download: pdf

  20. C. Nyshadham, M. Rupp, B. Bekker, A.V. Shapeev, T. Mueller, C.W. Rosenbrock, G. Csányi, D.W. Wingate, and G.L.W. Hart,
    Machine-learned multi-system surrogate models for materials prediction. npj Computational Materials 5, 51 (2019); https:/doi.org/10.1038/s41524-019-0189-9

  21. C. Oses, E. Gossett, D. Hicks, F. Rose, M. Mehl, E. Perim, I. Takeuchi, S. Sanvito, M. Scheffler, Y. Lederer, O. Levy, C. Toher, and S. Curtarolo,
    AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. J. Chem. Inf. Model. 58, 2477 (2019); https:/doi.org/10.1021/acs.jcim.8b00393

  22. R. Ouyang, E. Ahmetcik, C. Carbogno, M. Scheffler, and L. M. Ghiringhelli,
    Simultaneous Learning of Several Materials Properties from Incomplete Databases with Multi-Task SISSO. J. Phys. Mater. 2, 024002 (2019);  https://doi.org/10.1088/2515-7639/ab077b

  23. N. Raimbault, A. Grisafi, M. Ceriotti and M. Rossi,
    Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals. New Journal of Physics 21 (10), 105001 (2019);  https://doi.org/10.1021/acs.chemmater.6b04190

  24. T. Ren, Z. Han, P. Ying, X. Li, X. Li, X. Lin, D. Sarker and J. Cui,
    Manipulating Localized Vibrations of Interstitial Te for Ultra-High Thermoelectric Efficiency in p-Type Cu–In–Te Systems. ACS Applied Materials and Interfaces 11 (35), 32192 (2019);  https://doi.org/10.1021/acsami.9b12256

  25. 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

  26. S.A. Schunk et al.,
    The Digitalization of Catalysis-Related Sciences. GeCatS Whitepaper (March 2019).
    Reprint download: pdf

  27. H. Shang, A. Argondizzo, S. Tan, J. Zhao, P. Rinke, C. Carbogno, M. Scheffler, and H. Petek,
    Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission. Phys. Rev. Research 1, 033153 (2019);  https://doi.org/10.1103/PhysRevResearch.1.033153

  28. T. Shen, Z. Zhu, I.Y. Zhang, and M .Scheffler,
    Massive-parallel implementation of the resolution-of-identity coupled-cluster approaches in the numeric atom-centered orbital framework for molecular systems. J. Chem. Theory Comput.15, 4721 (2019); https://doi.org/10.1021/acs.jctc.8b01294

  29. C. Sutton, L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J. Golebiowski, X. Liu, A. Ziletti, and M. Scheffler,
    Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019);  https://doi.org/10.1038/s41524-019-0239-3

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

  31. H. Wang, S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler, and M Rossi,
    Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si (111). Adv. Electron. Mater. 5, 180091 (2019);  https://doi.org/10.1002/aelm.201800891

  32. I.-Y. Zhang, A.J. Logsdail, X. Ren, S.V. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
    Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New J. Phys. 21, 013025 (2019);  https://doi.org/10.1088/1367-2630/aaf751

  33. I.Y. Zhang, G. Zwaschka, Z. Wang, M. Wolf, R.K. Campen and Y. Tong,
    Resolving the Chemical Identity of H2SO4 Derived Anions on Pt(111) Electrodes: They’re Sulfate. Physical Chemistry Chemical Physics 21 (35), 19147 (2019); https://doi.org/10.1039/C9CP03397A

  34. L. Zhao, N. Lin, Z. Han, X. Li, H. Wang and J. Cui,
    Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu3SnS4‐Cu3SbSe3 Chalcogenides. Advanced Electronic Materials 5 (10), 1900485 (2019);  https://doi.org/10.1002/aelm.201900485

  35. Y. Zhou, M. Scheffler, and L.M.Ghiringhelli,
    Determining Surface Phase Diagrams Including Anharmonic Effects. Phys. Rev. B 100, 174106 (2019);  https://doi.org/10.1103/PhysRevB.100.174106

2019

Forschungsbericht 2019

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

 

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