Publications of Christian Carbogno

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

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 and 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 and H. Lederer: Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, 167–177 (2019).

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

Shang, H., 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 Journal of Physics 20 (7), 073040 (2018).

Rasim, K., 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. 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 and Y. Grin: Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie 130 (21), 6238–6243 (2018).

Ghiringhelli, L.M., C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, 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).

Bhattacharya, A., C. Carbogno, B. Böhme, M. Baitinger, J. Grin and 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).

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

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

Knuth, F., 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. 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 and 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 and 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 and 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 and 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 and 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. and 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 and 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).

Carbogno, C., A. Groß, J. Meyer and K. Reuter: O₂ Adsorption Dynamics at Metal Surfaces: Non-adiabatic Effects, Dissociation and Dissipation. In: Dynamics of Gas-Surface Interactions: Atomic-level Understanding of Scattering Processes at Surfaces. (Eds.): R. Díez Muiño and H.F. Busnengo. (Springer Series in Surface Sciences, Vol. 50). Springer, Berlin, Heidelberg, 389–419 (2013).