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Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations.

, , , and . Comput. Phys. Commun., (2016)

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Benchmarking Molecular Dynamics with OpenCL on Many-Core Architectures., , and . PPAM (2), volume 10778 of Lecture Notes in Computer Science, page 244-253. Springer, (2017)Communication and Load Balancing of Force-Decomposition Algorithms for Parallel Molecular Dynamics., and . PARCO, volume 15 of Advances in Parallel Computing, page 45-52. IOS Press, (2007)Adaptive dynamic load-balancing with irregular domain decomposition for particle simulations., and . Comput. Phys. Commun., (2015)Examining Performance Portability with Kokkos for an Ewald Sum Coulomb Solver., , and . PPAM (2), volume 12044 of Lecture Notes in Computer Science, page 35-45. Springer, (2019)Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL., , and . J. Supercomput., 74 (4): 1522-1533 (2018)Kokkos-Based Implementation of MPCD on Heterogeneous Nodes., , and . PPAM (2), volume 13827 of Lecture Notes in Computer Science, page 3-13. Springer, (2022)Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability., , and . J. Parallel Distributed Comput., (2020)A Fast Wavelet Based Implementation to Calculate Coulomb Potentials on the Cell/B.E., , and . HPCC, page 162-168. IEEE Computer Society, (2008)Parallel simulation of Brownian dynamics on shared memory systems with OpenMP and Unified Parallel C., , , and . J. Supercomput., 65 (3): 1050-1062 (2013)Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP., , , and . Int. J. High Perform. Comput. Appl., (2019)