Publikationen von Christian Carbogno

Bi, S., C. Carbogno, I.Y. Zhang und M. Scheffler: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics 160 (3), 034106 (2024).

Beynon, O.T., A. Owens, C. Carbogno und A.J. Logsdail: Evaluating the Role of Anharmonic Vibrations in Zeolite β Materials. The Journal of Physical Chemistry C 127 (32), 16030–16040 (2023).

Knoop, F., T. Purcell, M. Scheffler und C. Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023).

Knoop, F., M. Scheffler und C. Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023).

Langer, M.F., F. Knoop, C. Carbogno, M. Scheffler und M. Rupp: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023).

Purcell, T., M. Scheffler, L.M. Ghiringhelli und C. Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 9, 112 (2023).

Xian, R.P., V. Stimper, M. Zacharias, M.R. Dendzik, S. Dong, S. Beaulieu, B. Schölkopf, M. Wolf, L. Rettig, C. Carbogno, S. Bauer und R. Ernstorfer: A machine learning route between band mapping and band structure. Nature Computational Science 3 (1), 101–114 (2023).

Carbogno, C., 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 und M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).

Purcell, T., M. Scheffler, C. Carbogno und L.M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022).

Seiler, H., D. Zahn, M. Zacharias, P.-N. Hildebrandt, T. Vasileiadis, Y.W. Windsor, Y. Qi, C. Carbogno, C. Draxl, R. Ernstorfer und F. Caruso: Accessing the Anisotropic Nonthermal Phonon Populations in Black Phosphorus. Nano Letters 21 (14), 6171–6178 (2021).

Cao, G., R. Ouyang, L.M. Ghiringhelli, M. Scheffler, H. Liu, C. Carbogno und Z. Zhang: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020).

Knoop, F., T. Purcell, M. Scheffler und C. Carbogno: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020).

Knoop, F., T. Purcell, M. Scheffler und C. Carbogno: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020).

Zacharias, M., M. Scheffler und C. Carbogno: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020).

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).