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An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations.

, , , , and . Comput. Phys. Commun., (2015)

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Parallel Lattice Boltzmann Flow Simulation on Emerging Multi-core Platforms., , , , , and . Euro-Par, volume 5168 of Lecture Notes in Computer Science, page 763-777. Springer, (2008)Scalable molecular-dynamics, visualization, and data management algorithms for materials simulations., , and . Comput. Sci. Eng., 1 (5): 39-47 (1999)Parallel History Matching and Associated Forecast at the Center for Interactive Smart Oilfield Technologies., , , , and . PDPTA, page 369-372. CSREA Press, (2005)A high-throughput multiobjective genetic-algorithm workflow for in situ training of reactive molecular-dynamics force fields., , , , , and . SpringSim (HPS), page 2. ACM, (2016)Performance Characteristics of Hardware Transactional Memory for Molecular Dynamics Application on BlueGene/Q: Toward Efficient Multithreading Strategies for Large-Scale Scientific Applications., , , , , and . IPDPS Workshops, page 1326-1335. IEEE, (2013)Neural Network Molecular Dynamics at Scale., , , , , , , and . IPDPS Workshops, page 991-994. IEEE, (2020)Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters., , , , , , , and . J. Supercomput., 57 (1): 20-33 (2011)Info-Bio-Nano Interface: High-Performance Computing & Visualization., , and . HiPC, volume 2552 of Lecture Notes in Computer Science, page 3-8. Springer, (2002)Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization., , , , , , , , , and 1 other author(s). ISC, volume 13948 of Lecture Notes in Computer Science, page 223-239. Springer, (2023)A Scalable Hierarchical Parallelization Framework for Molecular Dynamics Simulation on Multicore Clusters., , , , , , , and . PDPTA, page 97-103. CSREA Press, (2009)