9 citations · 9 across the 1 of their papers we have counts for
2 papers
cs.LG2022★ 9 cited
Predictive Scale-Bridging Simulations through Active Learning
Satish Karra, Mohamed Mehana, Nicholas Lubbers +12
Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-b…
physics.comp-ph2018
Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning
Purnima Ghale, Matthew P. Kroonblawd, Susan M. Mniszewski +6
Quantum-based molecular dynamics (QMD) is a highly accurate and transferable method for material science simulations. However, the time scales and system sizes accessible to QMD ar…