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. ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111:102920, 2022. [doi]

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