CAREER: Spectroscopy of Metals from Ab Initio Quantum Chemistry

哥伦比亚大学的Timothy Berkelbach博士获得了化学系化学理论、模型和计算方法项目以及材料研究部凝聚态物质和材料理论项目的奖项。Berkelbach博士开发并应用新的计算工具来预测电池、太阳能电池和化学工业催化剂中使用的金属和其他材料的电子特性。他和他的同事将为小分子开发的精确工具用于固态和纳米级材料等大规模问题。这些工具被设计成可以系统地改进，并显示出预测能力。Berkelbach小组开发的所有方法都在免费和开源的PySCF软件包中实现。通过一系列名为“现代材料技术”的实践讨论会，伯克巴赫小组对化学、物理和材料科学之间的界面工作的热情与附近来自代表性不足和低收入社区的高中生分享。课程的主题包括超导性，led和节能显示器，以及电动汽车。Berkelbach小组还开发了混合了阐述、数学方程和计算机代码的在线教育材料，以教育下一代计算化学家、物理学家和材料科学家。Berkelbach正在扩展和应用量子化学的工具，特别是那些基于耦合簇理论的工具，以模拟、理解和预测金属在固态和纳米尺度下的电子特性。该研究将基于波函数的量子化学的系统性改进引入了凝聚相材料科学。Berkelbach博士所瞄准的金属基材料具有具有社会效益的技术应用，包括电池、太阳能电池和催化剂。通过提供能够以无参数的方式重现或预测高精度光谱的工具，贝克巴赫博士和他的团队正在提供微观解释和伴随的化学直觉。通过这个研究项目，Berkelbach博士培养和指导博士生和博士后科学家，为化学、物理和材料科学的界面做出贡献。他和他的研究小组正在参与当地的推广工作，通过动手演示来突出基础科学如何使日常技术成为可能。这些外联工作主要针对代表性不足和低收入社区。新的计算方法是在一个免费的、开源的计算机程序中实现的，它也用于在线教育资源的开发。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Dr. Timothy Berkelbach of Columbia University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry and the Condensed Matter and Materials Theory program in the Division of Materials Research. Dr. Berkelbach develops and applies new computational tools to predict the electronic properties of metals and other materials used in batteries, solar cells and catalysts for the chemical industry. He and his coworkers adapt accurate tools developed for small molecules to use on large-scale problems such as solid-state and nanoscale materials. These tools are designed to be systematically improvable and to exhibit predictive power. All methods developed by the Berkelbach group are implemented in the free and open-source PySCF software package. The Berkelbach group's enthusiasm for working at the interface between chemistry, physics, and materials science is shared with nearby high-school students from underrepresented and low-income communities, through a series of hands-on colloquia called "Modern Material Technologies." Topics of the course include superconductivity, LEDs and energy-efficient displays, and electric cars. The Berkelbach group also develops online educational materials that mix exposition, mathematical equations, and computer code in order to educate the next generation of computational chemists, physicists, and materials scientists.Dr. Berkelbach is extending and applying tools from quantum chemistry, especially those based on coupled-cluster theory, in order to simulate, understand, and predict the electronic properties of metals, in the solid-state and nanoscale regimes. This research brings the systematic improvability of wavefunction-based quantum chemistry into condensed-phase materials science. The metal-based materials being targeted by Dr. Berkelbach have technological applications with societal benefits, including batteries, solar cells, and catalysts. By providing tools that can reproduce or predict high-precision spectroscopies in a parameter-free manner, Dr. Berkelbach and his group are providing microscopic interpretations and concomitant chemical intuition. Through this research program, Dr. Berkelbach trains and mentors PhD students and postdoctoral scientists to contribute to the interface of chemistry, physics, and materials science. He and his research group are engaged in local outreach efforts that use hands-on demonstrations in order to highlight how everyday technologies are enabled by fundamental science. These outreach efforts primarily target underrepresented and low-income communities. New computational methods are implemented in a freely available, open-source computer program, which is also used for the development of online educational resources.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.