Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials W 911 NF - 04 - 1 - 0178 sub 2781 - USC - DOA - 0178
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منابع مشابه
Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials
For large-scale atomistic simulations involving chemical reactions to study nanostructured energeticmaterials, we have designed linear-scaling molecular dynamics algorithms: 1) first-principles-based fast reactive force field molecular dynamics, and 2) embedded divide-and-conquer density functional theory on adaptive multigrids for quantum-mechanical molecular dynamics. These algorithms have ac...
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تاریخ انتشار 2003