Publikationen von Sebastian Kokott

Kokott, S.; Blum, V.; Scheffler, M.: Efficient computation of the long-range exact exchange using an extended screening function. The Journal of Chemical Physics 162 (22), 224103 (2025)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, A.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C. H.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Pei, Z.; Purcell, T.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saal, J. E.; Saalmann, U.; Sasidhar, K. N.; Saxena, A.; Sbailo, L.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Yin, J.; Zhao, M.; Scheffler, M.: Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024)

Kokott, S.; Merz, F.; Yao, Y.; Carbogno, C.; Rossi, M.; Havu, V.; Rampp, M.; Scheffler, M.; Blum, V.: Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics 161 (2), 024112 (2024)

Gavini, V.; Baroni, S.; Blum, V.; Bowler, D. R.; Buccheri, A.; Chelikowsky, J. R.; Das, S.; Dawson, W.; Delugas, P.; Dogan, M. et al.; Draxl, C.; Galli, G.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Gonze, X.; Govoni, M.; Gygi, F.; Gulans, A.; Herbert, J. M.; Kokott, S.; Kühne, T. D.; Liou, K.-H.; Miyazaki, T.; Motamarri, P.; Nakata, A.; Pask, J. E.; Plessl, C.; Ratcliff, L. E.; Richard, R. M.; Rossi, M.; Schade, R.; Scheffler, M.; Schütt, O.; Suryanarayana, P.; Torrent, M.; Truflandier, L.; Windus, T. L.; Xu, Q.; Yu, V. W. -.; Perez, D.: Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023)

Lu, H.; Koknat, G.; Yao, Y.; Hao, J.; Qin, X.; Xiao, C.; Song, R.; Merz, F.; Rampp, M.; Kokott, S. et al.; Carbogno, C.; Li, T.; Teeter, G.; Scheffler, M.; Berry, J. J.; Mitzi, D. B.; Blackburn, J. L.; Blum, V.; Beard, M. C.: Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by Bi and Sn. PRX Energy 2 (2), 023010 (2023)

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

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

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

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

Kokott, S.: FHI-Aims: The Ab Initio Materials Simulation Package. NOMAD Meeting, Revealing New and Novel Materials, Mechanisms, and Insights (a Perspective), Potsdam, Germany (2022)

Kokott, S.: First-principles Investigation of Small Polarons in Metal Oxides. Dissertation, Humboldt Universität, Berlin (2018)