Publications of Christian Carbogno

Journal Article (28)

2023
Journal Article
Beynon, O. T.; Owens, A.; Carbogno, C.; Logsdail, A. J.: Evaluating the Role of Anharmonic Vibrations in Zeolite β Materials. The Journal of Physical Chemistry C (2023)
Journal Article
Purcell, T.; Scheffler, M.; Ghiringhelli, L. M.; Carbogno, C.: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 9, 112 (2023)
Journal Article
Knoop, F.; Scheffler, M.; Carbogno, C.: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023)
Journal Article
Xian, R. P.; Stimper, V.; Zacharias, M.; Dendzik, M. R.; Dong, S.; Beaulieu, S.; Schölkopf, B.; Wolf, M.; Rettig, L.; Carbogno, C. et al.; Bauer, S.; Ernstorfer, R.: A machine learning route between band mapping and band structure. Nature Computational Science 3 (1), pp. 101 - 114 (2023)
2022
Journal Article
Carbogno, C.; Thygesen, K. S.; Bieniek, B.; Draxl, C.; Ghiringhelli, L. M.; Gulans, A.; Hofmann, O. T.; Jacobsen, K. W.; Lubeck, S.; Mortensen, J. J. et al.; Strange, M.; Wruss, E.; Scheffler, M.: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022)
Journal Article
Purcell, T.; Scheffler, M.; Carbogno, C.; Ghiringhelli, L. M.: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022)
2021
Journal Article
Seiler, H.; Zahn, D.; Zacharias, M.; Hildebrandt, P.-N.; Vasileiadis, T.; Windsor, Y. W.; Qi, Y.; Carbogno, C.; Draxl, C.; Ernstorfer, R. et al.; Caruso, F.: Accessing the Anisotropic Nonthermal Phonon Populations in Black Phosphorus. Nano Letters 21 (14), pp. 6171 - 6178 (2021)
2020
Journal Article
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020)
Journal Article
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020)
Journal Article
Zacharias, M.; Scheffler, M.; Carbogno, C.: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020)
Journal Article
Cao, G.; Ouyang, R.; Ghiringhelli, L. M.; Scheffler, M.; Liu, H.; Carbogno, C.; Zhang, Z.: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020)
2019
Journal Article
Lenz, M.-O.; Purcell, T.; Hicks, D.; Curtarolo, S.; Scheffler, M.; Carbogno, C.: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019)
Journal Article
Shang, H.; Argondizzo, A.; Tan, S.; Zhao, J.; Rinke, P.; Carbogno, C.; Scheffler, M.; Petek, H.: 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)
Journal Article
Alvermann, A.; Basermann, A.; Bungartz, H.-J.; Carbogno, C.; Ernst, D.; Fehske, H.; Futamura, Y.; Galgon, M.; Hager, G.; Huber, S. et al.; Huckle, T.; Ida, A.; Imakura, A.; Kawai, M.; Köcher, S.; Kreutzer, M.; Kus, P.; Lang, B.; Lederer, H.; Manin, V.; Marek, A.; Nakajima, K.; Nemec, L.; Reuter, K.; Rippl, M.; Röhrig-Zöllner, M.; Sakurai, T.; Scheffler, M.; Scheurer, C.; Shahzad, F.; Simoes Brambila, D.; Thies, J.; Wellein, G.: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), pp. 699 - 717 (2019)
Journal Article
Kus, P.; Marek, A.; Köcher, S. S.; Kowalski, H.-H.; Carbogno, C.; Scheurer, C.; Reuter, K.; Scheffler, M.; Lederer, H.: Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, pp. 167 - 177 (2019)
Journal Article
Ouyang, R.; Ahmetcik, E.; Carbogno, C.; Scheffler, M.; Ghiringhelli, L. M.: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019)
2018
Journal Article
Shang, H.; Raimbault, N.; Rinke, P.; Scheffler, M.; Rossi, M.; Carbogno, C.: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7), 073040 (2018)
Journal Article
Rasim, K.; Ramlau, R.; Leithe-Jasper, A.; Mori, T.; Burkhardt, U.; Borrmann, H.; Schnelle, W.; Carbogno, C.; Scheffler, M.; Grin, Y.: Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie International Edition 57 (21), pp. 6130 - 6135 (2018)
Journal Article
Rasim, K.; Ramlau, R.; Leithe-Jasper, A.; Mori, T.; Burkhardt, U.; Borrmann, H.; Schnelle, W.; Carbogno, C.; Scheffler, M.; Grin, Y.: Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie 130 (21), pp. 6238 - 6243 (2018)
2017
Journal Article
Ghiringhelli, L. M.; Carbogno, C.; Levchenko, S. V.; Mohamed, F. R.; Huhs, G.; Lüders, M.; Oliveira, M.; Scheffler, M.: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017)
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