CAREER: Accurate Quantum Chemical Methods for Excited States

康奈尔大学的Garnet Chan得到了理论和计算化学计划的支持，材料理论计划提供了部分支持，用于研究能够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。具体地说，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。这些理论的缩小尺度算法使得能够准确地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兴趣的pi-共轭有机分子的光谱和性质，例如与视觉和光收集有关的发色团。国际和平研究所正在实施一项教育计划，将“研究性”科学计算纳入本科生和研究生课程。他还在实施几个项目，让孩子们了解量子世界和纳米材料。其中包括当地一家科学博物馆的纳米技术展览和量子模拟器。这项工作正在对研究分子和材料的激发态的技术的发展产生更广泛的影响，对本科生和研究生进行计算科学方面的培训，以及向K12和更广泛的社区推广。

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.