Steacie Fellowship RTI - Computational Resources for Modeling Strong Electron Correlation in Molecules and Materials

Steacie Fellowship RTI - 用于模拟分子和材料中强电子相关性的计算资源

• 批准号: 445299-2013
• 负责人: Ayers, Paul
• 金额: $ 9.64万
• 依托单位: McMaster University
• 依托单位国家: 加拿大
• 项目类别: Research Tools and Instruments - Category 1 (<$150,000)
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=499113
• 关键词: Steacie; Fellowship; RTI; Computational; Resources

In the last decade, computational quantum chemistry has evolved from a tool primarily used by specialists to a commodity used across chemistry and related disciplines. The field has reached an impasse, however, because traditional computational methods, based on the orbital model, are inappropriate for molecules and materials in which the electrons are strongly correlated. Traditional benchmark methods are appropriate for these systems, but they are computationally expensive, and traditionally applicable only to systems with fewer than twenty electrons. My research group is developing software that addresses these issues by designing better algorithms for reliable benchmark methods and by exploring entirely new approaches that are not based on the orbital paradigm. These methods will allow us to model molecules like molecular magnets, which are of interest for computer memory, magnetic refrigeration, and quantum computing. It will also allow us to study substances like heavy-fermion materials and high-temperature superconductors, which are of interest for photonic devices and energy transport, respectively.

在过去的十年中，计算量子化学已经从一个主要由专家使用的工具发展成为跨化学和相关学科使用的商品。然而，这一领域已经陷入了僵局，因为基于轨道模型的传统计算方法不适用于电子紧密相关的分子和材料。传统的基准测试方法适用于这些系统，但它们的计算成本很高，并且传统上只适用于电子少于20个的系统。我的研究小组正在开发软件，通过为可靠的基准方法设计更好的算法，以及探索不基于轨道范式的全新方法，来解决这些问题。这些方法将使我们能够模拟分子，如分子磁铁，这对计算机内存，磁制冷和量子计算感兴趣。它还将使我们能够研究重费米子材料和高温超导体等物质，它们分别对光子器件和能量传输感兴趣。