High Performance Algorithms for Electronic Materials

该基金由材料研究和高级计算基础设施与研究部门提供支持。该研究属于计算材料研究领域，涉及材料研究和计算科学的合作。该研究的总体目标是利用高性能计算机来解决模拟真实材料时出现的大规模和复杂问题。研究将集中在具有扩展和点缺陷的电子材料上，以及非理想界面，以无定形固体，原子团簇，液体和玻璃的形式。高性能计算机的不断发展为复杂的电子结构技术应用于技术重要材料的研究创造了新的机会。在不久的将来，速度的几个数量级的提高是可行的，这将使我们超越目前材料科学的计算限制，并实现对材料的物理和电子特性的前所未有的理解。这样的成就不仅仅是计算机硬件的进步，而是更多地依赖于算法的创新。在多学科研究中，新算法的开发需要对合作成员所涉及的不同学科的理解和欣赏。根据这个小组以前的经验，计算机科学家和材料科学家之间的密切合作可以取得最好的进展。因此，算法将被开发、实施并应用于许多材料问题。应用将包括：局域系统、原子团簇和量子点；液体和无序半导体；稀释磁性半导体。待开发的算法包括：外核方法；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。该基金由材料研究部和高级计算基础设施研究部提供支持。该研究属于计算材料研究领域，涉及材料研究和计算科学的合作。该研究的总体目标是利用高性能计算机来解决模拟真实材料时出现的大规模和复杂问题。研究将集中在具有扩展和点缺陷的电子材料上，以及非理想界面，以无定形固体，原子团簇，液体和玻璃的形式。高性能计算机的不断发展为复杂的电子结构技术应用于技术重要材料的研究创造了新的机会。在不久的将来，速度的几个数量级的提高是可行的，这将使我们超越目前材料科学的计算限制，并实现对材料的物理和电子特性的前所未有的理解。这样的成就不仅仅是计算机硬件的进步，而是更多地依赖于算法的创新。在多学科研究中，新算法的开发需要对合作成员所涉及的不同学科的理解和欣赏。根据这个小组以前的经验，计算机科学家和材料科学家之间的密切合作可以取得最好的进展。因此，算法将被开发、实现并应用于许多材料问题

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.***