Short biography of Matthias Scheffler

Matthias Scheffler works on condensed-matter theory, materials science, and artificial intelligence, and is known especially for contributions to density-functional theory, many-electron quantum mechanics, multiscale approaches and symbolic regression.

In 1988, he became founding director of the Theory Department of the Fritz Haber Institute of the Max Planck Society, which he led until January 2020. In 2014, he established the NOMAD Laboratory, hosted there until its 2026 move to the Berlin Institute for the Foundations of Learning and Data (BIFOLD) at Technische Universität Berlin.

Over four decades, Scheffler has had the privilege of developing his ideas and methods together with an extraordinary group of students, postdocs, and colleagues, among them 

• F. Forstmann and K. Kambe (one-step theory for photoemission and selection rules [1]),
• A. M. Bradshaw (vibrational spectroscopy [2]),
• S. T. Pantelides, N. Lipari, and J. Bernholc (self-consistent Green-function theory for defects in semiconductors [3, 4]),
• C. M. Weinert and J. Dąbrowski (ab initio atomistic thermodynamics [5, 6]),
• J. P. Vigneron and G. B. Bachelet (ab initio forces for materials [7, 8]),
• X. Gonze and M. Fuchs (ab initio pseudopotential theory [9, 10]),
• C. Stampfl (ab initio lattice-gas modelling [11]),
• K. Fichthorn, P. Ruggerone, and C. Ratsch (ab initio kinetic Monte Carlo [12, 13]),
• S. Lorenz (neural networks for molecule-surface interactions [14]),
• the FHI-aims team (all-electron density-functional theory software for advanced xc functionals and massive parallel computers [15, 16]),
• A. Tkatchenko (van der Waals corrections to exchange-correlation functionals [17]),
• X. Ren (GW and RPA methods [18]), and
• R. Ouyang and L. Ghiringhelli (SISSO, a symbolic-regression/compressed-sensing machine-learning approach [19]).

He is deeply grateful to all of them, as well as to the many others who applied these methodologies to exciting and urgent materials-science topics. Some are listed here: https://nomad-laboratory.de/career-of-former-nomad-members.

Scheffler and coworkers have studied a broad range of materials (compound semiconductors, metals, oxides, two-dimensional and organic materials, surfaces) and phenomena (crystal structure and growth, phase transitions, electronic properties, metastability of impurities in semiconductors, photoemission, thermal desorption. electrical and thermal conductivity, heterogeneous catalysis). 

Scheffler’s synergistic activities include initiating the Gerhard Ertl Young Investigator Award (2009, with C. T. Campbell, the DPG Surface Science Division, and Elsevier) and the Volker Heine Young Investigator Award (2010, with the Psi-k network). 

He is a member of the German National Academy of Sciences Leopoldina. For a full list of awards, see https://en.wikipedia.org/wiki/Matthias_Scheffler; publications: https://scholar.google.com/citations?user=B_SPaiAAAAAJ&hl=en. 

References

1. M Scheffler, K Kambe, F Forstmann, Solid State Commun. 25 (2), 93 (1978); https://doi.org/10.1016/0038-1098(78)90365-4. 
2. M Scheffler, Surface Science 81 (2), 562-570 (1979); https://doi.org/10.1016/0039-6028(79)90120-1. 
3. J Bernholc, NO Lipari, ST Pantelides, M Scheffler, Phys. Rev. B 26 (10), 5706 (1982); https://doi.org/10.1103/PhysRevB.26.5706. 
4. M Scheffler, J Bernholc, NO Lipari, ST Pantelides, Phys. Rev. B 29 (6), 3269 (1984); https://doi.org/10.1103/PhysRevB.29.3269. 
5. C. M. Weinert and M. Scheffler, Phys. Rev. Lett. 58 (14), 1456 (1987); https://doi.org/10.1103/PhysRevLett.58.1456. 
6. M. Scheffler and J. Dabrowski, Philos. Mag. A 58 (1), 107 (1988); https://doi.org/10.1080/01418618808205178.  
7. M Scheffler, JP Vigneron, GB Bachelet, Phys. Rev. Lett. 49 (24), 1765 (1982); https://doi.org/10.1103/PhysRevLett.49.1765.  
8. M Scheffler, JP Vigneron, GB Bachelet, Phys. Rev. B 31 (10), 6541 (1985); https://doi.org/10.1103/PhysRevB.31.6541. 
9. X. Gonze, P. Käckell, and M. Scheffler, Phys. Rev. B 41 (17), 12264 (1990); https://doi.org/10.1103/PhysRevB.41.12264.  
10. M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119 (1), 67 (1999); https://doi.org/10.1016/S0010-4655(98)00201-X. 
11. C. Stampfl, H. J. Kreuzer, S. H. Payne, H. Pfnür, and M. Scheffler, Phys. Rev. Lett. 83, 2993 (1999); https://doi.org/10.1103/PhysRevLett.83.2993.  
12. K. A. Fichthorn and M. Scheffler, Phys. Rev. Lett. 84 (23), 5371 (2000); https://doi.org/10.1103/PhysRevLett.84.5371. 
13. P. Ruggerone, C. Ratsch, and M. Scheffler, in Growth and Properties of Ultrathin Epitaxial Layers, The Chemical Physics of Solid Surfaces, Vol. 8, pp. 490 (Elsevier, Amsterdam, 1997); https://doi.org/10.1016/S1571-0785(97)80016-8.  
14. S. Lorenz, A. Groß, and M. Scheffler, Chem. Phys. Lett. 395 (4–6), 210 (2004); https://doi.org/10.1016/j.cplett.2004.07.076. 
15. V. Blum, et al., Computer Physics Communications 180 (11), 2175 (2009); https://doi.org/10.1016/j.cpc.2009.06.022.  
16. J. W. Abbott et al., Electron. Struct. in press (2026) https://doi.org/10.1088/2516-1075/ae8067.
17. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102 (7), 073005 (2009); https://doi.org/10.1103/PhysRevLett.102.073005. 
18. X Ren, A Tkatchenko, P Rinke, M Scheffler, Phys. Rev. Lett. 106 (15), 153003 (2011); https://doi.org/10.1103/PhysRevLett.106.153003.  
19. R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, and L. M. Ghiringhelli, Phys. Rev. Mater. 2 (8), 083802 (2018); https://doi.org/10.1103/PhysRevMaterials.2.083802.