CAREER: Material Design Using Motifs Present in the Electron's Wavefunction

这个职业奖支持研究和教育，通过利用大量尚未系统检查的数据，为功能材料的计算设计开发一个新的框架。物质的大多数性质最终是由材料中电子的量子力学运动的复杂模式决定的。目前，研究人员可以在现代计算机上通过数值求解一组定义良好的数学方程来精确地模拟这种复杂的电子运动。在许多情况下，解这些方程所需的唯一输入信息是材料中原子核的大致位置。然而，这样的建模最终会产生大量的信息，其中大部分在实践中仍未被探索。PI和他的团队将检查这些大量的数据，以搜索和发现控制物质行为的最基本的信息。在项目的下一阶段，团队将利用这些提炼出来的信息来建立一个创新和系统的策略，以设计和发现新的材料。作为该项目的一部分开发的软件将作为开源提供给社区。这项研究将与教育和推广工作紧密结合，以更好地理解大一新生和广大公众可能对决定物质性质的因素持有的先入为主的观念。这种理解将用于为课堂和公众创造和传播积极的学习策略，旨在提高大学水平的学术成就，增加公众对材料科学的理解和欣赏，并激励更多的年轻人追求STEM领域的职业生涯。这个职业奖支持研究和教育，通过利用大量尚未系统检查的数据，为功能材料的计算设计开发一个新的框架。解决控制物质性质的量子力学方程产生了大量的信息，其中大部分仍未被探索。这个计画的第一个重点，将是能撷取控制物质行为的基本资讯，也就是电子波函数中的基序。第二个重点将使用提取的图案，以及近视眼、对称、几何和拓扑的原则，为计算材料的设计和发现建立一个创新和系统的策略。作为该项目的一部分开发的软件将作为开源提供给社区。这项研究将与教育和推广工作紧密结合，以更好地理解大一新生和广大公众可能对决定物质性质的因素持有的先入为主的观念。这种理解将用于为课堂和公众创造和传播积极的学习策略，旨在提高大学水平的学术成就，增加公众对材料科学的理解和欣赏，并激励更多的年轻人追求STEM领域的职业生涯。该奖项反映了美国国家科学基金会的法定使命，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估，被认为值得支持。

NONTECHNICAL SUMMARY This CAREER award supports research and education towards developing a new framework for the computational design of functional materials by harnessing vast amounts of data that have not been examined systematically. Most properties of matter are ultimately governed by complex patterns of quantum mechanical motion of electrons in a material. At the present time, researchers can accurately model this complex motion of electrons by numerically solving a well-defined set of mathematical equations on a modern computer. In many cases, the only input information one needs to solve these equations are the approximate locations of the atomic nuclei in the material. However, such modeling produces as an end result a massive amount of information, most of which remains unexplored in practice. The PI and his team will examine these large amounts of data to search and discover the most essential bits of information that govern the behavior of matter. In the next stage of the project, the team will use this distilled information to establish an innovative and systematic strategy for designing and discovering novel materials. The software developed as part of the project will be made available to the community as open source.The research will be closely integrated with educational and outreach efforts to create a better understanding of preconceived notions that freshman students and the public at large may have about what determines the properties of matter. This understanding will be used to create and disseminate active learning strategies for the classroom and for engaging the public, aiming to improve academic achievement at the university level, increase the public's understanding and appreciation of materials science, and inspire more young people to pursue careers in STEM fields.TECHNICAL SUMMARY This CAREER award supports research and education towards developing a new framework for the computational design of functional materials by harnessing vast amounts of data that have not been examined systematically. Solving the quantum mechanical equations that govern properties of matter produces a massive amount of information, most of which remains unexplored. The first thrust of this project will enable extracting essential pieces of information, motifs in the electron's wave function, that govern the behavior of matter. The second thrust will use the extracted motifs, along with principles of nearsightedness, symmetry, geometry, and topology, to establish an innovative and systematic strategy for computational materials design and discovery. The software developed as part of the project will be made available to the community as open source. The research will be closely integrated with educational and outreach efforts to create a better understanding of preconceived notions that freshman students and the public at large may have about what determines the properties of matter. This understanding will be used to create and disseminate active learning strategies for the classroom and for engaging the public, aiming to improve academic achievement at the university level, increase the public's understanding and appreciation of materials science, and inspire more young people to pursue careers in STEM fields.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.