FHI
The NOMAD Laboratory

Novel Materials Discovery at the FHI Molecular Physics Department
of the Max Planck Society

Person

Dr. Sebastian Kokott

Kokott

Member since 01/2014
Phone: +49 30 8413 4821
Room: T 0.16
Email: kokott@fhi.mpg.de

RESEARCH TOPICS

electron-phonon coupling, formation of small polarons in oxides

METHODS

Density functional theory, especially hybrid exchange-correlation approximations 

2024

Articles

  1. S. Kokott, F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler, V. Blum,
    Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms.
    J. Chem. Phys. 161, 024112 (2024), https://doi.org/10.1063/5.0208103 
    Download (2024): pdf

  2. S. Bauer, P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. R. A. Catlow, G. Dehm, S. Eibl, R. Ernstorfer, Á. 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, M. Zhao,
    Roadmap on Data-Centric Materials Science.
    Modelling Simul. Mater. Sci. Eng. 32, 063301; https://doi.org/10.1088/1361-651X/ad4d0d
    Download (2024): pdf

2023

Articles

  1. H. Lu, G. Koknat, Y. Yao, J. Hao, X. Qin, C. Xiao, R. Song, F. Merz, M. Rampp, S. Kokott, C. Carbogno, T. Li, G. Teeter, M. Scheffler, J. J. Berry, D. B. Mitzi, J. L. Blackburn, V. Blum, and M. C. Beard,
    Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by Bi and Sn.
    PRX Energy 2, 023010 (2023); http://dx.doi.org/10.1103/PRXEnergy.2.023010  
    Download: pdf

2022

Articles

  1. V. Blum, M. Rossi, S. Kokott, and M. Scheffler,
    The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale.
    Roadmap on electronic structure codes in the exascale era,
    Vikram Gavini et al 2023 Modelling Simul. Mater. Sci. Eng. 31 063301; DOI 10.1088/1361-651X/acdf06
    Download: pdf

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

2021

Articles

  1. 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).
    Download: pdf
  2. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
    GIMS: Graphical Interface for Materials Simulations.
    Journal of Open Source Software 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
    Download: pdf

2020

Articles

  1. S.M. Janke, M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler, and V. Blum,
    Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Accepted in Electron. Struct. (June 11, 2020); https://doi.org/10.1088/2516-1075/ab9bb5
    Preprint download: pdf
  2. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
    GIMS: Graphical Interface for Materials Simulations. J. Open Source Softw. 6 (57), 2767 (2021); https://doi.org/10.21105/joss.02767
    Reprint download: pdf
  3. M.J.T. Oliveira, 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 and V.W. Yu,
    The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics 153 (2), 024117 (2020); https://doi.org/10.1063/5.0012901
    Reprint download: pdf

2018

Articles

  1. S. Kokott, S.V. Levchenko, P. Rinke, and M. Scheffler,
    First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New J. Phys. 20, 033023 (2018); https://doi.org/10.1088/1367-2630/aaaf44

  2. S. Kokott,
    First-Principles Investigation of Small Polarons in Metal Oxides. HU Berlin, 2018.
    Reprint download: pdf

Ph.D. Thesis

  1. S. Kokott,
    First-Principles Investigation of Small Polarons in Metal Oxides. HU Berlin, 2018; https://doi.org/10.18452/19535

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