CAREER: Simulating Mesoscale Quantum Dynamics and Non-linear Microscopy

职业：模拟中尺度量子动力学和非线性显微镜

• 批准号: 2341178
• 负责人: Doran Raccah
• 金额: $ 65万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-08-01 至 2027-01-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2341178&HistoricalAwards=false
• 关键词: CAREER; Simulating; Mesoscale; Quantum; Dynamics; CAREER; Simulating; Mesoscale; Quantum; Dynamics

This award is funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2).With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Doran Bennett of Southern Methodist University is working to uncover the quantum mechanical processes by which molecular materials conduct energy. Next generation technology development stems from advances in our ability to control, manipulate, and redirect energy. Dr Bennett’s group will extend computer simulations of quantum process from the traditional molecular-scale to the nanometer-to-micron scale, (i.e. the ‘mesoscale’) that is relevant to molecular materials. These rigorous computational models are expected to establish how specific materials absorb and deploy energy from light, providing essential information to those looking to engineer novel materials. This research will combine chemistry, computation, and advanced mathematics, STEM fields with severe levels of gender and race disparities. In conjunction with his research, Dr. Bennett will launch an intensive, wrap-around summer research program to reach greater numbers of science majors from underserved groups in an effort to achieve greater excellence through diversity.Doran Bennett’s research under this award will address the pressing need for new computational tools to support an emerging scientific frontier studying mesoscale (10 nm – 1 μm) excited-state dynamics in molecular materials. Rapidly developing synthetic and spectroscopic toolboxes are expected to enable structural control and the establishment of spatially-resolved probes of mesoscale processes. Dr. Bennett and his group will leverage the locality of electronic excited-states to simulate the photophysics of molecular materials within a formally exact (spin-boson) equation-of-motion called the adaptive hierarchy of pure states (adHOPS). Dr. Bennett will extend adHOPS to simulate excited state dynamics in the presence of complex vibrational environments of realistic molecular materials (e.g. involving many frequencies of vibration and timescales of relaxation). He and his team will also endeavor to develop the corresponding computational methods for simulating spatially resolved non-linear spectroscopy. These efforts are expected provide the community with new theoretical tools for interpreting spectroscopic measurements and predicting excited state dynamics in synthetic molecular materials.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.

该奖项是根据2021年《美国救援计划法》（公法117-2）全部或部分资助的。在化学理论，模型和计算方法计划中，南方卫理公会大学的多兰·贝内特（Doran Bennett）在化学理论，模型和计算方法计划的支持下，正在努力揭示量子机械过程，通过哪种分子材料能量进行能量。下一代技术发展的步骤从我们控制，操纵和重定向能量的能力的进步中。 Bennett博士的小组将将量子过程的计算机模拟从传统的分子尺度扩展到与分子材料相关的纳米至微量表（即“中尺度”）。这些严格的计算模型有望确定特定的材料如何吸收和从光中部署能量，从而向希望设计新型材料的人提供基本信息。这项研究将结合化学，计算和高级数学，具有严重程度的性别和种族分布水平的STEM领域。 In conjunction with his research, Dr. Bennett will launch an intensive, wrap-around summer research program to reach greater numbers of science majors from underserved groups in an effort to achieve greater excellence through diversity.Doran Bennett’s research under this award will address the pressing need for new computational tools to support an emerging scientific frontier study Mesoscale (10 nm – 1 μm) Excellent-state dynamics in molecular materials.预计快速开发的合成和光谱工具箱将实现结构控制，并确定中尺度过程的空间解决问题。 Bennett博士及其小组将利用电子激发态的局部性模拟在正式精确的（旋转 - 玻璃）方程式中的分子材料的光体物理学，称为纯状态的自适应层次结构（ADHOPS）。 Bennett博士将在存在逼真的分子材料的复杂振动环境的情况下扩展ADHOPS，以模拟激发态动力学（例如，涉及许多振动频率和弛豫时间尺度）。他和他的团队还将努力开发相应的计算方法，以模拟空间分辨的非线性光谱法。预计这些努力为社区提供了新的理论工具来解释光谱测量值并预测合成分子材料中令人兴奋的状态动态。该奖项反映了NSF的法定任务，并被认为是通过基金会的智力优点和更广泛的影响来通过评估来获得的支持。