Publications of Matthias Scheffler

T. Elsässer, M. Grötschel, M. Scheffler, J.H. Ullrich and F.von Blanckenburg: Open Research Data in Naturwissenschaften und Mathematik: Empfehlungen der mathematisch-naturwissenschaftlichen Klasse der BBAW. (Denkanstöße aus der Akademie: Eine Schriftenreihe der Berlin-Brandenburgischen Akademie der Wissenschaften, Vol. 10). Berlin-Brandenburgischen Akademie der Wissenschaften, Berlin (2022).

D. Demtröder, O. Deutschmann, B. Eck, R. Gläser, L. Goosen, J.-D. Grunwaldt, R. Krähnert, U. Kragl, W. Leitner, G. Mestl, K. Reuter, F. Rosowski, A. Schäfer, M. Scheffler, R. Schlögl, F. Schüth, S.A. Schunk, F. Studt, K. Wagemann and C. Wöll: White Paper: The Digitalization of Catalysis-Related Sciences. German Catalysis Society (GeCatS), Frankfurt am Main (2019).

Scheffler, M. and P. Weinberger (Eds.): Walter Kohn - Personal Stories and Anecdotes Told by Friends and Collaborators. Springer, Berlin (2003).

Horn, K. and M. Scheffler (Eds.): Electronic Structure. (Handbook of Surface Science, Vol. 2). Elsevier, Amsterdam (2000).

C. Carbogno, V. Blum, S. Kokott, H. Lederer, A. Marek, F. Merz, M. Rampp, X. Ren and M. Scheffler: Preparing electronic-structure theory for the exascale. In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 47–49 (2021).

C. Carbogno and M. Scheffler: Identifying novel thermal insulators in material space. In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 42–43 (2021).

C. Draxl, M. Scheidgen, T. Zastrow, R. Ritz, H. Lederer, S. Heinzel and M. Scheffler: The NOMAD Laboratory. In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 50–51 (2021).

A. Mazheika, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Materials for turning greenhouse gases into useful chemicals and fuels: a route identified by high-throughput calculations and artificial intelligence. In: High-Performance Computing and Data Science in the Max Planck Society. Max Planck Computing and Data Facility, Garching, 44–46 (2021).

H.-J. Bungartz, C. Carbogno, M. Galgon, T. Huckle, S. Köcher, H.-H. Kowalski, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Reuter, M. Rippl, M. Scheffler and C. Scheurer: ELPA: A parallel solver for the generalized eigenvalue problem. In: Parallel Computing: Technology Trends. (Advances in Parallel Computing, Vol. 36). IOS Press, Amsterdam, 647–668 (2020).

C. Draxl and M. Scheffler: Big-Data-Driven Materials Science and its FAIR Data Infrastructure. In: Handbook of Materials Modeling. (Eds.): W. Andreoni and S. Yip. Springer, Cham, 49–73 (2020).

K.W. Jacobsen and M. Scheffler: The role of data and artificial intelligence. In: Research needs towards sustainable production of fuels and chemicals. Energy-X, Grenoble, 79–90 (2019).

A. Michaelides and M. Scheffler: An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces. In: Surface and Interface Science: Concepts and Methods. (Ed.): K. Wandelt. Wiley-VCH, Weinheim, 13–72 (2012).

R. Pentcheva, N. Mulakaluri, W. Moritz, W.E. Pickett, H.-G. Kleinhenz and M. Scheffler: Compensation mechanisms and functionality of transition metal oxide surfaces and Interfaces: A density functional theory study. In: High Performance Computing in Science and Engineering. (Eds.): S. Wagner, M. Steinmetz, A. Bode, and M. Brehm. Springer, Berlin, 709–717 (2009).

A. Schindlmayr and M. Scheffler: Quasiparticle calculations for point defects at semiconductor surfaces. In: Theory of Defects in Semiconductors. (Eds.): D.A. Drabold and S.K. Estreicher. (Topics in Applied Physics). Springer, Berlin Heidelberg, 165–192 (2007).

K. Reuter, C. Stampfl and M. Scheffler: Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions. In: Handbook of Materials Modeling. (Ed.): S. Yip. Springer, Dordrecht, 149–194 (2005).

K.A. Fichthorn, M.L. Merrick, R. Pentcheva and M. Scheffler: Island nucleation in metal thin-film growth. In: Atomistic Aspects of Epitaxial Growth. (Eds.): M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. Kluwer, Dordrecht, 87–97 (2002).

M. Scheffler and P. Kratzer: Ab inito thermodynamics and statistical mechanics of diffusion, growth, and self-assembly of quantum dots. In: Atomistic Aspects of Epitaxial Growth. (Eds.): M. Kotrla, N.I. Papanicolaou, D.D. Vvedensky, and L.T. Wille. (NATO Science Series II: Mathematics, Physics and Chemistry). Kluwer, The Netherlands, 355–369 (2002).

K.A. Fichthorn and M. Scheffler: Substrate-mediated interaction on Ag(111) surfaces from first principles. In: Collective diffusion on surfaces: correlation effects and adatom interactions. (Eds.): M.C. Tringides and Z. Chvoj. (NATO science series: 2, Mathematics, physics and chemistry). Kluwer, Dordrecht, 225–236 (2001).

G. Schwarz, J. Neugebauer and M. Scheffler: Point defects on III-V semiconductor surfaces. In: Proceedings of the 25th International Conference on the Physics of Semiconductors: Osaka, Japan, September 17 - 22, 2000. (Eds.): N. Miura and T. Ando. (Springer proceedings in physics). Springer, Berlin, 1377–1380 (2001).

M. Scheffler and C. Stampfl: Theory of Adsorption on Metal Substrates. In: Electronic Structure. (Eds.): K. Horn and M. Scheffler. (Handbook of Surface Science). Elsevier, Amsterdam, 286–356 (2000).