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和教育活动，旨在通过利用无参数量子力学模拟来实现对液态水，固态冰和水离子溶液等系统的分子结构和电子性质的基本理解。 吴教授结合先进的分子动力学模拟和基于电子激发理论的精确电子结构方法来预测氢键材料的光谱特性，并将计算的特征与实验光谱测量相关联。 这种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，并为设计液态水中技术相关的光伏和催化反应提供了有用的指导。吴教授培训研究生，本科生和高中生在计算材料科学，让他们在不同层次上参与他的氢键材料研究计划的各个方面。 此外，吴教授还与新泽西当地的高中教师密切合作，开展拓展活动，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最新进展。技术概要水和水溶液等氢键材料是重要的材料。该奖项支持理论和计算研究和教育活动，旨在通过利用各种第一原理电子结构技术，对液态水，固态冰和水离子溶液等系统的分子结构和电子性质进行基本了解。 吴教授进行了基于货车德瓦耳斯混合密度泛函的从头算分子动力学模拟，包括Hofmeister系列，溶剂化氢氧化物，溶剂化水合氢，溶剂化OH自由基，以及液态水和固体冰的基准计算。 此外，吴教授使用GW多体微扰理论研究价电子和芯电子激发，将它们与可用的实验光谱进行比较，并将光谱特征分配给氢键结构性质。研究涉及方法的发展和完善。在从头算分子动力学框架下，在大规模并行计算平台上实现了包含货车范德华密度泛函的混合泛函.此外，静态GW与模型筛选进一步扩展到包括准粒子的能量依赖性，并包括基于随机相位近似的电子筛选与有效的软件实现，特别是对于大型无序系统。PI将培训研究生，本科生和高中生在计算材料科学，让他们在不同层次上参与他的氢键材料研究计划的各个方面。 此外，PI将与新泽西当地高中教师密切合作，通过开发概念物理课程，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，开展外展活动。

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.