Publication: Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
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Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T. D., & Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111, 102920. https://doi.org/10.1016/j.parco.2022.102920
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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 innovations in linear-scaling AIMD, efficient and approximate sparse linear algebra, low and mixed-precision floating-point computation on GPUs, and a compensation scheme for the errors introduced by numerical approximations. The core of our work is
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- Schade, Robert
- Kenter, Tobias
- Elgabarty, Hossam
- Lass, Michael
- Schütt, Ole
- Lazzaro, Alfio
- Pabst, Hans
- Mohr, Stephan
- Kühne, Thomas D
- Plessl, Christian
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Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T. D., & Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111, 102920. https://doi.org/10.1016/j.parco.2022.102920
