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

, , , , , , , , , , and . Parallel Comput., (2022)

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Evaluation of Likelihood Functions for Data Analysis on Graphics Processing Units., , , , and . IPDPS Workshops, page 1349-1358. IEEE, (2011)Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms., , , , , , , , , and 1 other author(s). Parallel Comput., (2022)DBCSR: A Library for Dense Matrix Multiplications on Distributed GPU-Accelerated Systems., , and . CoRR, (2019)Optimising AI Training Deployments using Graph Compilers and Containers., , and . HPEC, page 1-8. IEEE, (2020)Porting of the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems., , , , , and . CoRR, (2017)DBCSR: A Blocked Sparse Tensor Algebra Library., , , and . PARCO, volume 36 of Advances in Parallel Computing, page 331-340. IOS Press, (2019)HPC application optimisation in SODALITE., , , , , , , and . SYSTOR, page 23:1. ACM, (2021)Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI., , , and . PASC, page 3:1-3:9. ACM, (2017)Parallel Likelihood Function Evaluation on Heterogeneous Many-core Systems., , , , and . PARCO, volume 22 of Advances in Parallel Computing, page 209-216. IOS Press, (2011)Enabling Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms., , , , , , , , , and 1 other author(s). CoRR, (2021)