S. Kokott

Roadmap on electronic structure codes in the exascale era

J. Chelikowsky, D. Bowler, T. Miyazaki, 2022, Modelling and Simulation in Materials Science and Engineering.

First-principles supercell calculations of small polarons with proper account for long-range polarization effects

Matthias Scheffler, Patrick Rinke, Sebastian Kokott, 2017, 1710.03722.

Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory

M. Scheffler, V. Blum, S. Levchenko, 2020, Electronic Structure.

Nonmetallic substrates for growth of silicene: an ab initio prediction

F. Bechstedt, L. Matthes, S. Kokott, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

The CECAM electronic structure library and the modular software development paradigm.

David A. Strubbe, Stefano de Gironcoli, Yingzhou Li, 2020, The Journal of chemical physics.

Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by Bi and Sn

M. Scheffler, D. Mitzi, Florian Merz, 2023, PRX Energy.

and the paradigm.

David A. Strubbe, Micael J. T. Oliveira, Stefano de Gironcoli, 2020 .

Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms.

V. Havu, Christian Carbogno, S. Kokott, 2024, The Journal of chemical physics.

The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale

M. Scheffler, V. Blum, M. Rossi, 2022, 2208.12335.