CAREER: Bridging spectroscopy measurement and molecular structures in H-bonded materials by advanced ab initio theories

非技术概述氢键材料，如水和水溶液，是重要的材料。该奖项支持理论和计算研究以及教育活动，旨在通过利用无参数量子力学模拟，实现对液态水、固体冰和水离子溶液等系统的分子结构和电子特性的基本理解。吴教授将先进的分子动力学模拟与基于电子激发理论的精确电子结构方法相结合，预测了氢键材料的光谱特性，并将计算特征与实验光谱测量相关联。这样的计算建模研究加深了我们对与生命科学密切相关的物理、化学和生物过程的理解，并为设计与液态水相关的光伏和催化反应提供了有用的指导。吴教授对研究生、本科生和高中生进行计算材料科学方面的培养，让他们参与到他的氢键材料研究项目的各个方面。此外，吴教授还与新泽西州当地的高中教师密切合作，开展外展活动，开发概念物理课程，让高中生和教师了解各种重要材料的氢键结构的现代进展。技术概述氢键材料，如水和水溶液，是重要的材料。该奖项支持理论和计算研究以及教育活动，旨在通过利用各种第一性原理电子结构技术，实现对液态水、固体冰和水溶液等系统的分子结构和电子性质的基本理解。吴教授在包括Hofmeister系列、溶剂化氢氧化物、溶剂化水合氢离子、溶剂化OH自由基以及液态水和固体冰的基准计算在内的多种体系上进行了基于van der Waals包罗杂化密度泛函数的从头计算分子动力学模拟。此外，吴教授利用GW多体摄动理论研究了价电子和核心电子的激发，并将其与现有的实验光谱进行了比较，并对氢键的结构性质进行了光谱特征的分配。这项研究涉及方法的发展和改进。混合泛函包容范德华密度泛函在从头算分子动力学框架下的大规模并行计算平台上得到了有效的实现。此外，模型筛选的静态gw进一步扩展到包括准粒子的能量依赖，并包括基于随机相位近似的电子筛选，并具有有效的软件实现，特别是对于大型无序系统。PI将培养研究生、本科生和高中生在计算材料科学方面的能力，让他们在不同层次上参与他的氢键材料研究项目的各个方面。此外，PI将与新泽西州当地高中教师密切合作开展外联活动，开发概念物理课程，让高中学生和教师了解各种重要材料的氢键结构的现代进展。

NON-TECHNICAL SUMMARYHydrogen-bonded materials, such as water and aqueous solutions, are important materials. This award supports theoretical and computational research and educational activities aimed at achieving a fundamental understanding of the molecular structures and electronic properties of such systems as liquid water, solid ice, and aqueous ionic solutions, by utilizing parameter-free quantum mechanical simulations. Professor Wu uses a combination of advanced molecular dynamics simulations and accurate electronic structure methods based on electronic excitation theory to predict the spectral properties of hydrogen-bonded materials and correlate the computed features with experimental spectroscopy measurements. Such computational modeling studies deepen our understanding of the physical, chemical, and biological processes closely related to life sciences, and provide useful guidance for designing photovoltaic and catalytic reactions of technological relevance in liquid water. Prof. Wu trains graduate, undergraduate, and high school students in computational materials science by involving them at different levels in various aspects of his research program in hydrogen-bonded materials. Furthermore, Prof. Wu conducts outreach activities in close collaboration with local high school teachers in New Jersey by developing conceptual physics courses and exposing high school students and teachers to modern advances in hydrogen-bond structures of various important materials.TECHNICAL SUMMARYHydrogen-bonded materials, such as water and aqueous solutions, are important materials. This award supports theoretical and computational research and educational activities aimed at achieving a fundamental understanding of the molecular structures and electronic properties of such systems as liquid water, solid ice, and aqueous ionic solutions, by utilizing various first principles electronic structure techniques. Professor Wu carries out the ab initio molecular dynamics simulations based on van der Waals inclusive hybrid density functionals on a variety of systems including the Hofmeister series, solvated hydroxide, solvated hydronium, solvated OH radical, and benchmark calculations for liquid water and solid ice. Furthermore, Professor Wu studies valence and core electron excitations using GW many-body perturbation theory, compares them with available experimental spectra, and assigns spectral features to hydrogen-bond structural properties. The research involves methodological development and refinement. The hybrid functional inclusive van der Waals density functional is efficiently implemented on massively parallel computational platforms within the ab initio molecular dynamics framework. In addition, the static-GW with model screening is further extended to include the energy dependence of quasiparticles and includes the electronic screening based on random phase approximation with efficient software implementations, particularly for large disordered systems. The PI will train graduate, undergraduate, and high school students in computational materials science by involving them at different levels in various aspects of his research program in hydrogen-bonded materials. Furthermore, the PI will conduct outreach activities in close collaboration with local high school teachers in New Jersey by developing conceptual physics courses and exposing high school students and teachers to modern advances in hydrogen-bond structures of various important materials.