CAREER: Efficient and Reliable Electronic Structure Theories for Spectroscopic Properties of Strongly Correlated Systems

俄亥俄州州立大学的亚历山大Sokolov博士获得了化学系化学理论，模型和计算方法（CTMC）计划的奖励，以开发有效和准确模拟强相关系统光谱特性的理论方法，例如共轭有机分子，过渡金属化合物和生物酶的活性位点。可靠地模拟强相关系统如何与光相互作用，对于理解光合作用中的光捕获，推进太阳能转换技术以及开发具有所需特性的新型光活性材料至关重要。然而，现有的理论方法是不令人满意的模拟强关联系统的光谱特性，由于其计算效率或精度的限制。Sokolov博士和他的团队将通过开发一种新的理论方法框架来填补这一空白，该理论方法将联合收割机有效和准确地描述许多电子状态下的强相关系统，并提供广泛的光谱特性。Sokolov小组开发的所有方法都将在一个免费提供的开源计算机程序中实现。Sokolov小组还开发了可用于本科物理化学课程的动手，免费和公开的计算讲座材料。根据该奖项，Sokolov博士将参加当地的外展活动，以支持STEM的中学教育。（科学、技术、工程和数学）并提高公众对科学研究的认识。在CTMC计划的资助下，索科洛夫博士和他的团队的目标是开发强大的、广泛适用的，和计算上负担得起的多-基于多参考代数图解构造理论框架的强相关系统光谱特性模拟的参考方法。这些新的和系统可改进的方法具有在单个计算中实现许多（10个或甚至100个）电子跃迁的模拟的潜力，以允许跃迁性质的直接和有效的计算，并且用于描述各种光谱过程（例如，光或芯激发、双光子吸收等）。更具体地说，Sokolov博士和他的团队将致力于开发新的多参考方法，用于模拟UV/维斯，近边缘X射线吸收和X射线光电子光谱，以及它们在具有大量强相关轨道和电子的系统中的有效应用。Sokolov小组的研究与一项教育计划相结合，该计划旨在：（a）通过开发动手计算讲座材料和设计一门新的计算化学课程来加强物理和计算量子化学的本科教学，该课程包括科学编程培训，和（B）通过参与当地的外展活动，支持中学STEM教育和公众对科学研究的认识。该奖项反映了NSF的法定基金会的使命是履行其使命，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价，被认为值得支持。

Dr. Alexander Sokolov of the Ohio State University is supported by an award from the Chemical Theory, Models and Computational Methods (CTMC) program in the Division of Chemistry to develop theoretical methods that efficiently and accurately simulate spectroscopic properties of strongly correlated systems, such as conjugated organic molecules, transition metal compounds, and active sites of biological enzymes. Reliable simulations of how strongly correlated systems interact with light are crucial for understanding light-harvesting in photosynthesis, advancing technologies for solar energy conversion, and developing new photoactive materials with desired properties. However, available theoretical methods are unsatisfactory for simulating spectroscopic properties of strongly correlated systems due to limitations in their computational efficiency or accuracy. Dr. Sokolov and his group will fill this gap by developing a new framework of theoretical methods that combine efficient and accurate description of strongly correlated systems in many electronic states and provide access to a wide range of spectroscopic properties. All methods being developed by the Sokolov group will be implemented in a freely available and open-source computer program. The Sokolov group also develops hands-on, free, and publicly available computational lecture materials for use in undergraduate physical chemistry courses. Under this award, Dr. Sokolov will participate in local outreach activities to support middle school education in STEM (Science, Technology, Engineering and Mathematics) and increase public awareness of scientific research.With funding from the CTMC program, Dr. Sokolov and his team aim to develop robust, widely applicable, and computationally affordable multi-reference methods for simulations of spectroscopic properties of strongly correlated systems based on a framework of multireference algebraic diagrammatic construction theory. These new and systematically improvable methods have the potential to enable simulations of many (10’s or even 100’s) electronic transitions in a single computation, to allow for straightforward and efficient calculations of transition properties, and to be used to describe a variety of spectroscopic processes (e.g., optical or core excitations, two-photon absorption, etc.). More specifically, Dr. Sokolov and his group will work to develop new multi-reference methods for simulations of UV/Vis, near-edge X-ray absorption, and X-ray photoelectron spectra, as well as their efficient implementation for application to systems with a large number of strongly correlated orbitals and electrons. The Sokolov group research is integrated with an educational plan that aims (a) to strengthen undergraduate teaching of physical and computational quantum chemistry by developing hands-on computational lecture materials and designing a new computational chemistry course that incorporates training in scientific programming, and (b) to support middle school STEM education and public awareness of scientific research by participating in local outreach activities.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.