Publikationen von Sebastian Kokott

Tantardini, C., S. Kokott, X. Gonze, S.V. Levchenko und W.A. Saidi: “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers. Applied Materials Today 26, 101380 (2022).

Kokott, S., I. Hurtado, C. Vorwerk, C. Draxl, V. Blum und M. Scheffler: GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software 6 (57), 2767 (2021).

Janke, S.M., M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler und V. Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (2020).

Oliveira, M.J.T., N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A.M. Elena, A. Garcia, V.M. Garcia-Suarez, L. Genovese, W.P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A.H. Larsen, A. Lazzaro, I.V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Lüders, M.A.L. Marques, J. Minar, S. Mohr, A.A. Mostofi, A. O'Cais, M.C. Payne, T. Ruh, D.G.A. Smith, J.M. Soler, D.A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent und V.W.-zhe Yu: The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics 153 (2), 024117 (2020).

Kokott, S., S.V. Levchenko, P. Rinke und M. Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 20 (3), 033023 (2018).

Carbogno, C., V. Blum, S. Kokott, H. Lederer, A. Marek, F. Merz, M. Rampp, X. Ren und 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).

Kokott, S.:

Kokott, S.: First-principles Investigation of Small Polarons in Metal Oxides. Humboldt Universität Berlin

Kokott, S., F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler und V. Blum: Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms., im Druck.

Bauer, S., P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C.R.A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, A. Fekete, L. Foppa, P. Fratzl, C. Freysoldt, B. Gault, L.M. Ghiringhelli, S.K. Giri, A. Gladyshev, P. Goyal, J. Hattrick-Simpers, L. Kabalan, P. Karpov, M.S. Khorrami, C. Koch, S. Kokott, T. Kosch, I. Kowalec, K. Kremer, A. Leitherer, Y. Li, C.H. Liebscher, A.J. Logsdail, Z. Lu, F. Luong, A. Marek, F. Merz, J.R. Mianroodi, J. Neugebauer, T.A.R. Purcell, D. Raabe, M. Rampp, M. Rossi, J.-M. Rost, U. Saalmann, A. Saxena, L. Sbailo, M. Scheffler, M. Scheidgen, M. Schloz, D.F. Schmidt, S. Teshuva, A. Trunschke, Y. Wei, G. Weikum, R.P. Xian, Y. Yao und M. Zhao: Roadmap on Data-Centric Materials Science., im Druck.