| Автор | P Vashishta |
| Автор | R K Kalia |
| Автор | A Nakano |
| Автор | E Kaxiras |
| Автор | A Grama |
| Автор | G Lu |
| Автор | S Eidenbenz |
| Автор | A F Voter |
| Автор | R Q Hood |
| Автор | J A Moriarty |
| Автор | L H Yang |
| Дата выпуска | 2007-07-01 |
| dc.description | The goal of this SciDAC project is to develop a scalable parallel and distributed computational framework consisting of methods, algorithms, and integrated software tools for: 1) multi Tera-to-Petascale simulations with quantum-level accuracy; 2) multimillion-to-multibillion-to-trillion atom molecular dynamics (MD) simulations based on density functional theory (DFT) and temperature dependent model generalized pseudopotential theory; 3) quasicontinuum (QC) method embedded with classical atomistic and quantum simulations based on DFT; and 4) accelerated molecular dynamics (AMD) coupled with hierarchical atomistic/QC simulations to reach macroscopic length and time scales relevant to SCC. Scalability is being achieved beyond 10<sup>5</sup> processors through linear-scaling algorithms and performance-optimization techniques. We are employing automated model transitioning to embed higher fidelity simulations concurrently inside coarser simulations only when and where they are required. Each scale and model has well-defined error bounds with controlled error propagation across the scales and models to estimate uncertainty in predictions. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Копирайт | © 2007 IOP Publishing Ltd |
| Название | Hierarchical petascale simulation framework for stress corrosion cracking |
| Тип | paper |
| DOI | 10.1088/1742-6596/78/1/012036 |
| Electronic ISSN | 1742-6596 |
| Print ISSN | 1742-6588 |
| Журнал | Journal of Physics: Conference Series |
| Том | 78 |
| Первая страница | 12036 |
| Последняя страница | 12042 |
| Выпуск | 1 |
