ab-initio molecular dynamics simulations with hundreds of millions of atoms - researchr publication authors

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Robert Schade, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr, Jürg Hutter, Thomas D. Kühne, Christian Plessl. ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111:102920, 2022. [doi]

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