Publikationen von Christian Carbogno

Alvermann, A., 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 und G. Wellein: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), 699–717 (2019).

Kus, P., A. Marek, S.S. Köcher, H.-H. Kowalski, C. Carbogno, C. Scheurer, K. Reuter, M. Scheffler und H. Lederer: Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, 167–177 (2019).

Lenz, M.-O., T. Purcell, D. Hicks, S. Curtarolo, M. Scheffler und C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).

Ouyang, R., E. Ahmetcik, C. Carbogno, M. Scheffler und L.M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019).

Shang, H., A. Argondizzo, S. Tan, J. Zhao, P. Rinke, C. Carbogno, M. Scheffler und H. Petek: Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO₂ by first-principles theory and two-photon photoemission. Physical Review Research 1 (3), 033153 (2019).

Rasim, K., R. Ramlau, A. Leithe-Jasper, T. Mori, U. Burkhardt, H. Borrmann, W. Schnelle, C. Carbogno, M. Scheffler und Y. Grin: Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie International Edition 57 (21), 6130–6135 (2018).

Rasim, K., R. Ramlau, A. Leithe-Jasper, T. Mori, U. Burkhardt, H. Borrmann, W. Schnelle, C. Carbogno, M. Scheffler und Y. Grin: Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie 130 (21), 6238–6243 (2018).

Shang, H., N. Raimbault, P. Rinke, M. Scheffler, M. Rossi und C. Carbogno: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7), 073040 (2018).

Bhattacharya, A., C. Carbogno, B. Böhme, M. Baitinger, J. Grin und M. Scheffler: Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters 118 (23), 236401 (2017).

Carbogno, C., R. Ramprasad und M. Scheffler: Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. Physical Review Letters 118 (17), 175901 (2017).

Ghiringhelli, L.M., C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira und M. Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).

Shang, H., C. Carbogno, P. Rinke und M. Scheffler: Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications 215, 26–46 (2017).

Knuth, F., C. Carbogno, V. Atalla, V. Blum und M. Scheffler: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications 190, 33–50 (2015).

Sezen, H., H. Shang, F. Bebensee, C. Yang, M. Buchholz, A. Nefedov, S. Heissler, C. Carbogno, M. Scheffler, P. Rinke und C. Wöll: Evidence for photogenerated intermediate hole polarons in ZnO. Nature Communications 6 (4), 6901 (2015).

Carbogno, C., C.G. Levi, C.G.V. de Walle und M. Scheffler: Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B 90 (14), 144109 (2014).

Estreicher, S.K., D.J. Backlund, C. Carbogno und M. Scheffler: Activation Energies for Diffusion of Defects in Silicon: The Role of the Exchange-Correlation Functional. Angewandte Chemie International Edition 50 (43), 10221–10225 (2011).

Gibbons, T.M., B. Kang, S.K. Estreicher und C. Carbogno: Thermal conductivity of Si nanostructures containing defects: Methodology, isotope effects, and phonon trapping. Physical Review B 84, 035317 (2011).

Carbogno, C., V. Blum, S. Kokott, H. Lederer, A. Marek, F. Merz, M. Rampp, X. Ren und M. Scheffler: Preparing electronic-structure theory for the exascale. In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 47–49 (2021).

Carbogno, C. und M. Scheffler: Identifying novel thermal insulators in material space. In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 42–43 (2021).

Bungartz, H.-J., C. Carbogno, M. Galgon, T. Huckle, S. Köcher, H.-H. Kowalski, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Reuter, M. Rippl, M. Scheffler und C. Scheurer: ELPA: A parallel solver for the generalized eigenvalue problem. In: Parallel Computing: Technology Trends. (Advances in Parallel Computing). IOS Press, Amsterdam, 647–668 (2020).