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Photo: Paderborn University

Dr. Hossam Elgabarty


Theoretical Chemistry - Research Group Kühne

PostDoc - Group leader

+49 5251 60-5787
Warburger Str. 100
33098 Paderborn

Open list in Research Information System


Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics

R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, in: arXiv:2205.12182, 2022

The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using 4,400 NVIDIA A100 GPUs of the Perlmutter system. This is enabled by a modification of the original method that pushes the sustained fraction of the peak performance to about 80%. Example calculations are performed for SARS-CoV-2 spike proteins with up to 83 million atoms.

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms

R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing (2022), 111, 102920



Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids

S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A (2021), 125(3), pp. 867-874


Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids**

A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition (2021), 60(28), pp. 15371-15375


Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields

V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021


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