Publications of Matthias Scheffler

Zhao, B.: Identifying descriptors for the in-silico, high-throughput discovery of the thermal insulators for thermoelectric applications. Technische Universität Darmstadt

Lim, B.: Discussion, implementation and demonstration of AI-guided active workflows. Technische Universität Darmstadt

Oehlers, M.: Identifying exceptional data points in materials science using machine learning. Technische Universität Berlin

Kowalski, H.-H.: First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. Technische Universität Berlin

Ahmetcik, E.: Machine Learning of the Stability of Octet Binaries. Technische Universität Berlin

Müller, P.M.: Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Technische Universität Berlin

Nair, A.S., L. Foppa and M. Scheffler: Materials Database from All-electron Hybrid Functional DFT Calculations., in press.

Behler, J., G. Csanyi, L. Foppa, K. Kang, M.F. Langer, J.T. Margraf, A. Sugathan Nair, T.A.R. Purcell, P. Rinke, M. Scheffler, A. Tkatchenko, M. Todorovic, O.T. Unke and Y. Yao: Workflows for Artificial Intelligence., in press.

Quan, J., M.-Y. Zhang, M. Scheffler and C. Carbogno: Temperature-Dependent Electronic Spectral Functions From Band-Structure Unfolding., in press.

Moerman, E. and M. Scheffler: Coupled-Cluster Theory for the Ground State and for Excitations., in press.

Boley, M., F. Luong, S. Teshuva, D.F. Schmidt, L. Foppa and M. Scheffler: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery., in press.

Foppa, L. and M. Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance., in press.

Lu, S., L.M. Ghiringhelli, C. Carbogno, J. Wang and M. Scheffler: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials., in press.

Blum, V., M. Rossi, S. Kokott and M. Scheffler: The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale., in press.

Boley, M. and M. Scheffler: Learning Rules for Materials Properties and Functions., in press.

Acosta, C.M., R. Ouyang, A. Fazzio, M. Scheffler, L.M. Ghiringhelli and C. Carbogno: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing., in press.

Nieminen, R.M., S. Bonella, L. Drury, M. Scheffler and E. Molinari: Three European Centers of Excellence in Computational Science. (133), 1–13 (2016).

Ghiringhelli, L.M., C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira and M. Scheffler: Towards a Common Format for Computational Materials Science Data. (131), 1–16 (2016).

Scheffler, M. and W.-D. Schneider: Focus on Advances in Surface and Interface Science. New Journal of Physics 9 (2007).

Ghiringhelli, L.M., 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.L. Himmer, S.V. 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. Scientific Data 10, 626 (2023).