Search text:

Found: 20 publication items in all publications for the time range from: 1990 to: 2020 for:


    C.M. Acosta, R. Ouyang, A. Fazzio, M. Scheffler, L.M. Ghiringhelli, and C. Carbogno
    Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing. Submitted to Nature Materials (May 28, 2018).
    Preprint download: pdf
    G. Cao, R. Ouyang, L.M. Ghiringhelli, M. Scheffler, H. Liu, C. Carbogno and Z. Zhang,
    Artificial Intelligence for High-Throughput Discovery of Topological Insulators: The Example of Alloyed Tetradymites. Phys. Rev. Mater. 4, 034204 (2020).
    Reprint download: pdf, Arxiv
    F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno
    Anharmonicity Measure for Materials. Submitted to Phys. Rev. Materials (June 25, 2020).
    Preprint download: pdf, Arxiv
    M. Zacharias, M. Scheffler, and C. Carbogno
    Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures. Submitted for publication (March 24, 2020).
    Preprint download: pdf


    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).
    Reprint download: pdf, DOI: 10.1007/s13160-019-00360-8
    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).
    Preprint download: Arxiv
    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).
    Reprint download: pdf, DOI: 10.1038/s41524-019-0254-4
    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).
    Reprint download: pdf, Supplementary material: pdf, DOI: 10.1021/acs.chemmater.6b04190
    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).
    Reprint download: pdf


    K. Rasim, R. Ramlau, A. Leithe-Jasper, T. Mori, U. Burkhardt, H. Borrmann, W. Schnelle, C. Carbogno M. Scheffler, and Y. Grin,
    Local Atomic Arrangements and Band Structure of Boron Carbide. Angew. Chem. 57, 6130 –6135 (2018).
    Reprint download: pdf
    H. Shang, N. Raimbault, P. Rinke, M. Scheffler, M. Rossi, and C. Carbogno
    All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT. New J. Phys. 20, 073040 (2018).
    Reprint download: pdf


    A. Bhattacharya, C. Carbogno B. Böhme, M. Baitinger, Y. Grin, and M. Scheffler,
    Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Phys. Rev. Lett. 118, 236401 (2017).
    Reprint download: pdf
    C. Carbogno R. Ramprasad, and M. Scheffler,
    Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids. Phys. Rev. Lett. 118, 175901 (2017).
    Reprint download: pdf
    L.M. Ghiringhelli, C. Carbogno S.V. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
    Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).
    Reprint download: pdf, Supplementary material: pdf DOI: 10.1038/s41524-017-0048-5.
    H. Shang, C. Carbogno P. Rinke, and M. Scheffler,
    Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space. Comp. Phys. Comm. 215, 26-29 (2017).
    Reprint download: pdf DOI:10.1016/j.cpc.2017.02.001.


    L.M. Ghiringhelli, C. Carbogno S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
    ''Towards a Common Format for Computational Materials Science Data. Published as "Ψk Scientific Highlight of the Month", n. 131 (July 2016).
    Reprint download: pdf


    F. Knuth, C. Carbogno V. Atalla, V. Blum, and M. Scheffler,
    All-electron Formalism for Total Energy Strain Derivatives and Stress Tensor Components for Numeric Atom-Centered Orbitals. Comp. Phys. Comm. 190, 33–50 (2015).
    Reprint download: pdf


    S.K. Estreicher, D.J. Backlund, C. Carbogno and M. Scheffler,
    "Activation Energies for Diffusion of Defects in Si: The Role of the Exchange-Correlation Functional". Angew. Chem. Int. Ed., 50, 1-6 (2011).
    Reprint download: pdf


    C. Carbogno J. Behler, K. Reuter, and A. Gross,
    "Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study" (12 pages). Phys.Rev. B 81, 035410 (2010).
    Reprint download: pdf


    C. Carbogno J. Behler, A. Groß, and K. Reuter,
    "Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)". Phys. Rev. Lett., 101, 096104 (2008).
    Reprint download: pdf