School on Electron-Phonon Physics from First Principles

该奖项支持一项暑期学校活动，以培训研究生，博士后学者，教职员工和研究科学家在材料预测计算的现代方法，特别是其电子特性。该课程目前计划于2021年6月14日至6月20日在德克萨斯大学奥斯汀分校举行。组织者有灵活的备用计划，包括转换为虚拟暑期学校，以弥补与Covid-19相关的突发事件。这个暑期学校的重点将是计算电子如何与晶体中原子或声子的振荡相互作用，从对电子和原子（材料的组成部分）的基本理解开始。电子-声子相互作用在确定固体的许多电子和光学性质的温度依赖性方面起着重要作用，并且在技术上重要的现象中起着核心作用，从电荷和热输运到超导和光驱动相变。随着材料设计和数据驱动材料发现的快速发展，越来越需要更先进的计算方法，这些方法从原子水平开始，并在软件中实现，以预测精度描述材料和材料系统的复杂功能特性。这个暑期学校将汇集来自全国和世界各地的专业知识，向参与者介绍计算电子-声子物理和相关材料特性的先进第一性原理方法，包括多粒子系统的量子力学理论，软件实现和实践培训课程。学校之后将举办一场黑客马拉松活动，由德克萨斯高级计算中心的专家指导，致力于创建和维护可持续的网络基础设施。目前没有这方面的专门培训；这所学校填补了下一代物理学家、化学家、材料科学家和工程师教育的重大空白。这所学校将通过让参与者接触到计算材料建模和设计方面的先进技术，为培养具有全球竞争力的STEM劳动力做出贡献。通过培训参与者掌握科学计算和软件开发的最佳实践，该学院将为培养科学家和工程师做出贡献，这些科学家和工程师将继续建设未来的网络基础设施。这所学校还将通过提供可用于工业环境的技术培训，促进学术界和工业界之间的伙伴关系，并通过这样做，为提高美国的经济竞争力作出贡献。将鼓励和优先考虑代表性不足的少数民族、妇女和残疾人的参与，以增加STEM的多样性。在学校期间将举办一场致力于多元化和包容性的活动。该奖项支持一项暑期学校活动，以培训研究生，博士后学者，教职员工和研究科学家在材料预测计算的现代方法，特别是其电子特性。该课程目前计划于2021年6月14日至6月20日在德克萨斯大学奥斯汀分校举行。组织者有灵活的备用计划，包括转换为虚拟暑期学校，以弥补与Covid-19相关的突发事件。该学院将向研究人员介绍最先进的技术，用于预测有限温度下材料的电子、光学和输运性质的第一性原理计算。到课程结束时，学员将能够计算电子-声子耦合、包括零点量子涨落和温度效应在内的能带结构、包括声子辅助量子过程在内的光学性质、声子介导超导体的临界温度和超导间隙、半导体中的电子和空穴迁移率、金属的电阻率和极化子性质。这些特性对于设计支撑未来技术的材料至关重要，这些技术包括太阳能电池、显示器、触摸屏、超导电缆、便携式电子设备、电池和量子计算机。目前没有这方面的专门培训；这所学校填补了下一代物理学家、化学家、材料科学家和工程师教育的重大空白。这所学校将通过让参与者接触到计算材料建模和设计方面的先进技术，为培养具有全球竞争力的STEM劳动力做出贡献。通过培训参与者掌握科学计算和软件开发的最佳实践，该学院将为培养科学家和工程师做出贡献，这些科学家和工程师将继续建设未来的网络基础设施。该学院还将通过提供可用于工业环境的技术培训，促进学术界和工业界之间的伙伴关系，并通过这样做，为提高美国的经济竞争力做出贡献。将鼓励和优先考虑代表性不足的少数民族、妇女和残疾人的参与，以增加STEM的多样性。在学校期间将举办一个致力于多元化和包容性的活动。该奖项由美国国家科学基金会数学与物理科学理事会材料研究部颁发，并由美国国家科学基金会计算机与信息科学与工程理事会高级网络基础设施办公室联合支持。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 SUMMARYThis award supports a summer school activity to train graduate students, postdoctoral scholars, faculty members, and research scientists in modern approaches to predictive calculations for materials and particularly their electronic properties. The school is currently planned to take place June 14 to June 20, 2021 at the University of Texas - Austin. The organizers have flexible backup plans including conversion to a virtual summer school, to compensate for Covid-19 related contingencies. The focus of this summer school will be on calculating how electrons interact with oscillations of atoms in the crystal, or phonons starting from fundamental understanding of electrons and atoms, the building blocks of materials. The electron-phonon interaction plays an important in determining the temperature dependence of many electronic and optical properties of solids, and plays a central role in technologically important phenomena, from charge and heat transport to superconductivity and light-driven phase transitions. With rapid progress in materials design and data-driven materials discovery there is a growing need for more advanced computational methods that start from the atomic level together with their implementation in software to describe complex functional properties of materials and materials systems with predictive accuracy. This summer school will bring together expertise from across the nation and the world to introduce participants to advanced first principles methods for calculating electron-phonon physics and related materials properties, including lectures on the quantum mechanical theory of systems of many particles, software implementations, and hands-on training sessions. The school will be followed by a hackathon event guided by experts from the Texas Advanced Computing Center, and devoted to creating and maintaining sustainable cyberinfrastructure. There is currently no specialized training available in this area; this school fills a significant gap in the education of the next generation of physicists, chemists, materials scientists, and engineers.This school will contribute to developing a globally competitive STEM workforce by exposing participants to advanced techniques in computational materials modelling and design. By training participants into best practices in scientific computing and software development, the school will contribute to educating scientists and engineers that will go on to build tomorrow’s cyberinfrastructure. This school will also foster partnerships between academia and industry by delivering training in techniques that can be employed in an industrial setting, and by doing so it will contribute to increasing the economic competitiveness of the United States. Participation of underrepresented minorities, women, and persons with disabilities will be encouraged and prioritizedin order to increase diversity in STEM. An event dedicated to diversity and inclusion will be heldduring the school.TECHNICAL SUMMARYThis award supports a summer school activity to train graduate students, postdoctoral scholars, faculty members, and research scientists in modern approaches to predictive calculations for materials and particularly their electronic properties. The school is currently planned to take place June 14 to June 20, 2021 at the University of Texas - Austin. The organizers have flexible backup plans including conversion to a virtual summer school, to compensate for Covid-19 related contingencies. This school will introduce researchers to state-of-the art techniques for predictive first principles calculations of electronic, optical, and transport properties of materials at finite temperature. By the end of the school participants will be able to compute electron-phonon couplings, band structures including zero-point quantum fluctuations and temperature effects, optical properties including phonon-assisted quantum processes, critical temperature and superconducting gap of phonon mediated superconductors, electron and hole mobilities in semiconductors, the resistivity of metals, and polaronic properties. These properties are essential for designing the materials that will underpin future technology, including solar cells, displays, touch screens, superconducting cables, portable electronics, batteries, and quantum computers. There is currently no specialized training available in this area; this school fills a significant gap in the education of the next generation of physicists, chemists, materials scientists, and engineers.This school will contribute to developing a globally competitive STEM workforce by exposing participants to advanced techniques in computational materials modelling and design. By training participants into best practices in scientific computing and software development, the school will contribute to educating scientists and engineers that will go on to build tomorrow’s cyberinfrastructure. The school will also foster partnership between academia and industry by delivering training in techniques that can be employed in an industrial setting, and by doing so it will contribute to increasing the economic competitiveness of the United States. Participation of underrepresented minorities, women, and persons with disabilities will be encouraged and prioritized in order to increase diversity in STEM. An event dedicated to diversity and inclusion will be held during the school.This award by the Division of Materials Research within the NSF Directorate of Mathematical and Physical Sciences is jointly supported by the NSF Office of Advanced Cyberinfrastructure in the Directorate of Computer and Information Science and Engineering.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.