CAREER: Development of Efficient Spin Projection Models for Applications to Transition Metal Catalysis

加州大学默塞德分校的赫兰特·P·赫拉奇安获得了化学部化学理论、模型和计算方法项目的支持，以开发新的理论模型来研究过渡金属化合物。过渡金属包括铁、金、铜、钛和铂等常见金属。本项目中使用的过渡金属化合物有助于提高化学反应(化学催化剂)的速度。由于其电子结构的复杂性，对化学催化和证明其性质的实验进行建模是具有挑战性的。Hratchian教授的研究重点是设计和应用新的预测模型，这些模型可以转化为有用的软件来解决这种复杂性。这些模型为能源研究和制药生产中使用的下一代催化剂的合理设计提供了信息和指导。与实验小组的密切合作加强了该项目的影响和范围。赫拉钦教授在加州大学默塞德分校开发新的教育项目，以提高学生的成功。外展和教育目标涉及研究生和本科生的需要。在研究生层面，赫拉钦教授正在扩大一个项目，通过非正式的期刊俱乐部向学生介绍量子化学领域的领导者。在本科生一级，正在开发和实施新的计算和模拟模块，以加强学习。Hratchian教授还致力于与当地学区的联系，并与K-8教育工作者合作开发新的可视化工具，用于与默塞德市学区的学生进行沉浸式学习。该项目有三个主要的科学目标，以评估现有的近似自旋投影模型，开发和实施新模型，解决对现有模型构成挑战的电子结构，以及使用这些新模型探索金属氧化物和金属硫化物化学。该项目建立在Hratchian教授的研究小组最近的工作基础上，为涉及金属氧化物、金属硫化物和其他受自旋污染的系统的研究开发了一系列负担得起的预测模型。这项工作在这个领域是至关重要的，因为自旋污染限制了负担得起的平均场模型的预期精度。赫拉钦教授还从事针对各级学生的教育活动。这些教育活动包括开发新的计算模块以加强本科课程的学习，扩大研究生水平的培训活动，以及与当地K-8学区合作建立可视化模型作为身临其境学习的工具。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

Hrant P. Hratchian, of the University of California Merced, is supported by an award from the Chemical Theory, Models, and Computational Methods program in the Division of Chemistry to develop new theoretical models to study transition metal compounds. Transition metals include commonly known metals such as iron, gold, copper, titanium, and platinum. The transition metal compounds used in this project are useful for increasing the speed of chemical reactions (chemical catalysts). Modeling chemical catalysis and the experiments that demonstrate their properties is challenging due to the complexity of their electronic structure. Professor Hratchian's research is focused on designing and applying new predictive models, which can be translated into useful software to address this complexity. These models inform and guide the rational design of next-generation catalysts used in energy research and pharmaceutical production. Strong collaborations with experimental groups enhance the impact and scope of this project. Professor Hratchian develops new educational programs at UC Merced to improve student success. The outreach and education goals address needs at both graduate and undergraduate levels. At the graduate level, Professor Hratchian is expanding a program introducing students to leaders in quantum chemistry using an informal journal club setting. At the undergraduate level, new computational and simulation modules enhancing learning are being developed and implemented in the curriculum. Professor Hratchian also engages in outreach with local school districts and works with K-8 educators to develop new visualization tools for immersive learning with students in the Merced City School District.This project has three main scientific objectives to assess currently available approximate spin projection models, to develop and implement new models that address electronic structures posing challenges for current models and to explore metal oxide and metal sulfide chemistry using these new models. The project builds on recent work from the Professor Hratchian's research group developing a hierarchy of affordable and predictive models for studies involving metal oxides, metal sulfides, and other systems suffering from spin contamination. This work is of critical importance in the field as spin contamination limits the expected accuracy of affordable mean-field models. Professor Hratchian also engages in educational activities aimed at students at all levels. These educational activities include the development of new computational modules to enhance learning in undergraduate courses, the expansion of a graduate level training activity, and collaboration with a local K-8 school district to build visualization models as engaging vehicles for immersive learning.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.