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

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

Schade, R; Kenter, T; Elgabarty, H; Lass, M; Schutt, O; Lazzaro, A; Pabst, H; Mohr, S; Hutter, J; Kuhne, TD; Plessl, C

Kuhne, TD (通讯作者)，Paderborn Univ, Paderborn Ctr Parallel Comp, Warburger Str 100, D-33098 Paderborn, Germany.;Kuhne, TD (通讯作者)，Paderborn Univ, Dept Chem, Warburger Str 100, D-33098 Paderborn, Germany.

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

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