High Performance Algorithms for Electronic Materials

电子材料的高性能算法

• 批准号: 0130395
• 负责人: James Chelikowsky
• 金额: $ 42万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-03-01 至 2006-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0130395&HistoricalAwards=false
• 关键词: Performance; Algorithms; Electronic; Materials

This grant is supported by the Divisions of Materials Research and Advanced Computational Infrastructure and Research. The research is in the area of computational materials research and involves a collaborative effort in both materials research and computational science. The overall goal of the research is to exploit high performance computers for solving large scale and complex problems that arise in modeling real materials. The research will center on electronic materials with extended and point defects, and non-ideal interfaces and in the form of amorphous solids, atomic clusters, liquids, and glasses.The continuing evolution of high performance computers is creating new opportunities for the application of sophisticated electronic structure techniques to the study of technologically important materials. A few orders of magnitude improvement in speed are feasible in the near future and will enable us to step beyond the current computational limits in materials science and achieve an unprecedented understanding of the physical and electronic properties of materials. Such achievements are not made by progress in computer hardware alone, but depend more so on innovations in algorithms. The development of new algorithms in multidisciplinary research requires an understanding and appreciation of the different disciplines involved by the collaborating members. Based on prior experience of this group, progress can be best made by a close collaboration between computer scientists and materials scientists. Thus, algorithms will be developed, implemented and applied to a number of materials problems.Applications will include: localized systems, atomic clusters and quantum dots; liquids and disordered semiconductors; dilute magnetic semiconductors. Algorithms to be developed include: out-of-core methods; special methods for computing eigenvectors and eigenvalues; avoiding eigenvectors and eigenvalues.%%% This grant is supported by the Divisions of Materials Research and Advanced Computational Infrastructure and Research. The research is in the area of computational materials research and involves a collaborative effort in both materials research and computational science. The overall goal of the research is to exploit high performance computers for solving large scale and complex problems that arise in modeling real materials. The research will center on electronic materials with extended and point defects, and non-ideal interfaces and in the form of amorphous solids, atomic clusters, liquids, and glasses.The continuing evolution of high performance computers is creating new opportunities for the application of sophisticated electronic structure techniques to the study of technologically important materials. A few orders of magnitude improvement in speed are feasible in the near future and will enable us to step beyond the current computational limits in materials science and achieve an unprecedented understanding of the physical and electronic properties of materials. Such achievements are not made by progress in computer hardware alone, but depend more so on innovations in algorithms. The development of new algorithms in multidisciplinary research requires an understanding and appreciation of the different disciplines involved by the collaborating members. Based on prior experience of this group, progress can be best made by a close collaboration between computer scientists and materials scientists. Thus, algorithms will be developed, implemented and applied to a number of materials problems.***

材料研究和先进的计算基础架构和研究的划分支持了这笔赠款。 该研究是在计算材料研究领域的，涉及材料研究和计算科学方面的协作努力。 该研究的总体目标是利用高性能计算机来解决对真实材料进行建模时出现的大规模和复杂问题。 该研究将以扩展和点缺陷以及非理想界面以及无定形固体，原子簇，液体和眼镜的形式集中于电子材料。电子结构技术研究了技术重要的材料。 在不久的将来，速度的几个数量级提高是可行的，它将使我们能够超越材料科学的当前计算限制，并对材料的物理和电子特性实现前所未有的理解。 此类成就不是仅仅是仅凭计算机硬件的进度来取得的，而是更多地取决于算法中的创新。 多学科研究中新算法的发展需要对合作成员所涉及的不同学科的理解和欣赏。 根据该小组的先前经验，可以通过计算机科学家与材料科学家之间的密切合作来取得进步。 因此，将开发，实施，应用于许多材料问题。应用程序包括：局部系统，原子簇和量子点；液体和无序的半导体；稀磁半导体。 要开发的算法包括：核心外方法；计算特征向量和特征值的特殊方法；避免特征向量和特征值。%% %%材料研究和先进的计算基础设施和研究的划分支持。 该研究是在计算材料研究领域的，涉及材料研究和计算科学方面的协作努力。 该研究的总体目标是利用高性能计算机来解决对真实材料进行建模时出现的大规模和复杂问题。 该研究将以扩展和点缺陷以及非理想界面以及无定形固体，原子簇，液体和眼镜的形式集中于电子材料。电子结构技术研究了技术重要的材料。 在不久的将来，速度的几个数量级提高是可行的，它将使我们能够超越材料科学的当前计算限制，并对材料的物理和电子特性实现前所未有的理解。 此类成就不是仅仅是仅凭计算机硬件的进度来取得的，而是更多地取决于算法中的创新。 多学科研究中新算法的发展需要对合作成员所涉及的不同学科的理解和欣赏。 根据该小组的先前经验，可以通过计算机科学家与材料科学家之间的密切合作来取得进步。 因此，将开发，实施，应用于许多材料问题。***