CAREER: Accurate Quantum Chemical Methods for Excited States

职业：激发态的精确量子化学方法

• 批准号: 0645380
• 负责人: Garnet Chan
• 金额: $ 60万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-02-15 至 2012-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0645380&HistoricalAwards=false
• 关键词: CAREER; Accurate; Quantum; Chemical; Methods

Garnet Chan of Cornell University is supported by the Theoretical and Computational Chemistry program, with partial support from the Materials Theory program, for research to enable accurate calculations of excited states of large molecules. The PI and his group are constructing a new approach to multireference quantum chemical problems based on Renormalization Group ideas. Specifically, they are investigating excited state and response theories for joint Density Matrix Renormalization Group and Canonical Transformation calculations. Reduced-scaling algorithms for these theories are enabling accurate descriptions of complicated excited states that are not described correctly by traditional methods. Applications include spectra and properties of pi-conjugated organic molecules of materials and biological interest, such as the chromophores involved in vision and light-harvesting. The PI is implementing an educational program to integrate "investigative" scientific computing into the undergraduate and graduate curriculum. He is also implementing several projects to bring an understanding of the quantum world and nanomaterials to children. These include a nanotechnology exhibit and quantum simulator at a local science museum. This work is having a broader impact in the development of techniques to study the excited states of molecules and materials, training of undergraduates and graduate students in computational science, and outreach to the K12 and wider community.

康奈尔大学的Garnet Chan得到了理论和计算化学项目的支持，并得到了材料理论项目的部分支持，用于研究如何准确计算大分子的激发态。 PI和他的团队正在构建一种基于重整化群思想的多参考量子化学问题的新方法。 具体来说，他们正在研究联合密度矩阵重整化群和正则变换计算的激发态和响应理论。 这些理论的缩减尺度算法能够准确描述传统方法无法正确描述的复杂激发态。 应用包括材料和生物学兴趣的π共轭有机分子的光谱和性质，例如涉及视觉和光捕获的发色团。 PI正在实施一项教育计划，将“调查性”科学计算融入本科和研究生课程。 他还实施了几个项目，让孩子们了解量子世界和纳米材料。 其中包括当地科学博物馆的纳米技术展览和量子模拟器。 这项工作在研究分子和材料激发态的技术开发，计算科学本科生和研究生的培训以及K12和更广泛社区的推广方面产生了更广泛的影响。