CDI-Type II Beyond Kohn-Sham Density Functional Theory In Time-Dependent Dynamics

瞬态动力学中超越 Kohn-Sham 密度泛函理论的 CDI-II 型

• 批准号: 0835543
• 负责人: John Rehr
• 金额: $ 86.4万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-10-01 至 2012-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0835543&HistoricalAwards=false
• 关键词: CDI; Type; II; Beyond; Kohn

Kohn-Sham density functional theory (DFT) provides a universal theory of the properties of condensed matter. This theory, for which W. Kohn received the 1998 Nobel Prize, has revolutionized practical calculations. Nevertheless, the theory is based on an average, non-interacting description, and ultimately fails at long time scales. Thus one of the challenges of modern theoretical physics is to develop methods that go beyond this average picture. A practical solution would be transformative. Our multi-disciplinary project addresses this challenge by exploiting real-time approaches. Specifically we will use a combination of real-time DFT and explicit treatments of additional degrees of freedom such as collective coordinates and atomic positions, which are appropriate for problems in materials science and nuclear physics. Such dynamic approaches naturally mix configurations, and provide a common framework for treating long-time behavior in various applications. Though the above extensions are currently computationally demanding, they are likely feasible with expected increases in computer power, together with theoretical and algorithmic advances made possible by the CDI. The broader impacts of a successful methodology are of considerable theoretical and practical importance. For example, going beyond Kohn-Sham DFT could likely enable new discoveries ranging from nuclear structure and reactions to technology including electronics, photonics, and catalysis. In addition, the focus on computational techniques will bring advanced computer science methods, computer codes, and high performance computational methods into theoretical physics and materials science, and will help train a new generation of scientists.

Kohn-Sham密度泛函理论（DFT）提供了一个关于凝聚态物质性质的普适理论。 这一理论，W.科恩获得了1998年诺贝尔奖，彻底改变了实际计算。 然而，该理论是基于一个平均的，非相互作用的描述，并最终在长时间尺度上失败。 因此，现代理论物理学的挑战之一是发展超越这种平均图景的方法。 一个切实可行的解决方案将是变革性的。 我们的多学科项目通过利用实时方法来应对这一挑战。 具体来说，我们将使用实时DFT和显式处理额外的自由度，如集体坐标和原子位置，这是适合在材料科学和核物理问题的组合。 这样的动态方法自然地混合配置，并且提供用于处理各种应用中的长时间行为的公共框架。 虽然上述扩展目前在计算上要求很高，但随着计算机能力的预期增加，以及CDI所带来的理论和算法进步，它们可能是可行的。 一个成功的方法论的广泛影响具有相当大的理论和实践意义。 例如，超越Kohn-Sham DFT可能会带来新的发现，从核结构和反应到电子学，光子学和催化等技术。 此外，对计算技术的关注将为理论物理和材料科学带来先进的计算机科学方法，计算机代码和高性能计算方法，并将有助于培养新一代科学家。