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

We push the boundaries of electronic structure-based ab-initio molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine learning potentials. We achieve this breakthrough by combining innovation...

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Bibliographic Details

Published in:	Parallel computing Vol. 111; p. 102920
Main Authors:	Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Schütt, Ole, Lazzaro, Alfio, Pabst, Hans, Mohr, Stephan, Hutter, Jürg, Kühne, Thomas D., Plessl, Christian
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.07.2022
Subjects:	Ab-initio molecular dynamics Approximate computing High-performance computing Large-scale linear algebra Massively-parallel algorithms Supercomputing Supercomputing Massively-parallel algorithms High-performance computing Ab-initio molecular dynamics Approximate computing Large-scale linear algebra
ISSN:	0167-8191, 1872-7336
Online Access:	Get full text
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