Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms. - Robert Schade; Tobias Kenter; Hossam Elgabarty; Michael Lass; Ole Schütt; Alfio Lazzaro; Hans Pabst; Stephan Mohr; Jürg Hutter; Thomas D. Kühne; Christian Plessl (CoRR, 2021)

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. - Robert Schade; Tobias Kenter; Hossam Elgabarty; Michael Lass; Ole Schütt; Alfio Lazzaro; Hans Pabst; Stephan Mohr; Jürg Hutter; Thomas D. Kühne; Christian Plessl (Parallel Comput., 2022)

Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. - Robert Schade; Tobias Kenter; Hossam Elgabarty; Michael Lass; Thomas D. Kühne; Christian Plessl (Int. J. High Perform. Comput. Appl., 2023)