Research Group:
Heat and Charge Transport



F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno
Anharmonicity in Thermal Insulators – An Analysis from First Principles
arXiv: 2209.12720
F. Knoop, M. Scheffler, and C. Carbogno
Ab initio Green-Kubo simulations of heat transport in solids: method and implementation
arXiv: 2209.01139
L. M. Ghiringhelli, C. Baldauf, T. Bereau, S. Brockhauser, C. Carbogno, J. Chamanara, S. Cozzini, S. Curtarolo, C. Draxl, S. Dwaraknath, Á. Fekete, J. Kermode, C. T. Koch,
M. Kühbach, A. N. Ladines, P. Lambrix, M.-O. Lenz-Himmer, S. Levchenko, M. Oliveira, A. Michalchuk, R. Miller, B. Onat, P. Pavone, G. Pizzi, B. Regler, G.-M. Rignanese,
J. Schaarschmidt, M. Scheidgen, A. Schneidewind, T. Sheveleva, C. Su, D. Usvyat, O. Valsson, C. Wöll, and M. Scheffler,
Shared Metadata for Data-Centric Materials Science.
arXiv: 2205.14774
T. A. R. Purcell, M. Scheffler, L. M. Ghiringhelli, C. Carbogno
Accelerating Materials-Space Exploration by Mapping Materials Properties via Artificial Intelligence: The Case of the Lattice Thermal Conductivity
arXiv: 2204.12968
C. Carbogno, K. Sommer 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, and M. Scheffler
Numerical Quality Control for DFT-based Materials Databases
npj Computational Materials 8, 69 (2022).
Open-Access download: npj
T.A.R. Purcell, M. Scheffler, C. Carbogno, and L. M. Ghiringhelli
SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach
Journal of Open Source Software 7, 3960 (2022).
Open-Access download: JOSS


H. Seiler, D. Zahn, M. Zacharias, P. Hildebrandt, T. Vasileiadis, Y. W. Windsor, Y. Qi, C. Carbogno, C. Draxl, R. Ernstorfer, and F. Caruso
Accessing the Anisotropic Nonthermal Phonon Populations in Black Phosphorus
Nano Lett. 21, 6171 (2021).
ACS: Nano Letters
arXiv: 2006.12873


R. P. Xian, V. Stimper, M. Zacharias, S. Dong, M. Dendzik, S. Beaulieu, B. Schölkopf, M. Wolf, L. Rettig, C. Carbogno, S. Bauer, and R. Ernstorfer
A machine learning route between band mapping and band structure
(under review)
arXiv: 2005.10210
F. Knoop, T. A. R. Purcell, M. Scheffler, and C. Carbogno
FHI-vibes: Ab Initio Vibrational Simulations
Journal of Open Source Software 5, 2671 (2020).
Open-Access download: JOSS
F. Knoop, T. A. R. Purcell, M. Scheffler, and C. Carbogno
Anharmonicity Measure for Materials
Phys. Rev. Mater. 4, 083809 (2020).
Open-Access download:
M. Zacharias, M. Scheffler, and C. Carbogno
Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures
Phys. Rev. B 102, 045126 (2020).
Open-Access download:
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).
Open-Access download:


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).
Open-Access download:
M.-O. Lenz, T. A. R. 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).
Preprint download: Arxiv
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 37, 1 (2019).
Preprint download: Arxiv
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
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


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 (2018).
Preprint download: Arxiv
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 Journal of Physics 20, 073040 (2018).
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
Angewandte Chemie 57, 6130 (2018).
Reprint download: PDF


L.M. Ghiringhelli, C. Carbogno, S. 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
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
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 (2017).
Reprint download: PDF


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", 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 (2015).
Reprint download: PDF
H. Sezen, H. Shang, F. Bebensee, C. Yang, M. Buchholz, A. Nefedov, S. Heissler, Ch. Carbogno M. Scheffler, P. Rinke, and Ch. Wöll,
Evidence for photogenerated intermediate hole polarons in ZnO.
Nat. Commun. 6, 6901 (2015).
Reprint download: PDF – Supplementary material: PDF


C. Carbogno C.G. Levi, C.G. Van de Walle, and M. Scheffler,
Ferroelastic switching of doped zirconia: Modeling and understanding from first principles.
Phys. Rev. B 90, 144109 (2014).
Reprint download: PDF

For publications of the individual members (previous to joining the group), please refer to the Members section.


Page last modified on September 27, 2022, at 10:16 AM EST