CAREER:Excited States Properties of Semiconductors and Nanostructures: Methodology Developments, Practical Applications, and Education

该职业奖支持计算研究和教育，将推进各种块状材料和纳米结构中准粒子和光学激发的准确和有效计算。半导体和纳米结构的激发态特性是当前深入研究的主题，以响应未来对能源相关光电应用的需求，如太阳能电池和固态照明。对半导体和纳米结构激发态特性的第一性原理理解将使这些材料的全部潜力在技术应用中得以实现。固体中包括电子-电子和电子-空穴相关的激发的定量第一性原理描述仍然是一个主要的基本挑战。本研究将解决当前计算材料激发态特性的困难，其总体目标是开发包含强局域电子的系统的新方法和技术，并提高激发态计算的效率和收敛性。具体来说，方法的发展包括：(1)结合广义Kohn-Sham和GW方法来更准确地描述半核电子对价电子性质的影响，(2)提高GW计算收敛性的新技术，以及(3)更有效的插值技术来评估出现在Bethe-Salpeter方程中的核。这些新的发展将被应用于诸如iii -氮化物和ii -氧化物等重要系统的激发态特性的研究，包括大块材料和纳米结构，以及与缺陷相关的激发态特性。该奖项的教育活动包括计算材料科学方面的学生培训和新课程开发。还将开发一个基于web的交互式工具，用于可视化各种固态属性。这个项目是否会被纳入成功？物理和艺术？纽约州立大学布法罗分校物理系的一个项目，该项目针对物理系学生和普通公众，以促进物理教育。外联活动的长期目标是促进一般公众对与能源有关的问题和研究的紧迫性的认识。这一目标将通过公开演讲和示范，以及建立和促进能源相关研究的国际合作来实现。该职业奖支持计算和理论研究和教育，这些研究和教育将使计算机能够更准确、更有效地计算材料如何产生光并与光相互作用。仅从组成原子的身份及其排列开始可靠地计算材料的光学性质仍然是该领域的一个巨大挑战。在这项研究活动中发展的方法和技术旨在克服这些挑战。开发的计算工具和技术将应用于半导体材料和纳米结构，这些材料和纳米结构具有与能源相关的应用，如太阳能电池和固态照明。这项研究不仅有助于在原子尺度上理解实验，而且有助于在与能源相关的光电应用中充分利用这些材料的潜力。计算技术和工具有助于更广泛的材料研究界的网络基础设施。该奖项的教育活动包括计算材料科学方面的学生培训和新课程开发。还将开发一个基于web的交互式工具，用于可视化各种固态属性。这个项目是否会被纳入成功？物理和艺术？纽约州立大学布法罗分校物理系的一个项目，该项目针对物理系学生和普通公众，以促进物理教育。外联活动的长期目标是促进一般公众对与能源有关的问题和研究的紧迫性的认识。这一目标将通过公开演讲和示范，以及建立和促进能源相关研究的国际合作来实现。

TECHNICAL SUMMARYThis CAREER award supports computational research and education that will advance accurate and efficient calculations of quasiparticle and optical excitations in a variety of bulk materials and nanostructures. Excited state properties of semiconductors and nanostructures are currently subjects of intensive investigation in response to future demand for energy-related optoelectronic applications, such as solar cells and solid-state lighting. A first-principles understanding of excited state properties of semiconductors and nanostructures would enable the full potential of these materials to be realized for technological applications. A quantitative first-principles description of excitations in solids including both electron-electron and electron-hole correlations also remains a major fundamental challenge. This research will address current difficulties in calculating the excited state properties of materials with the general goal of developing new methods and techniques for systems containing strongly localized electrons and improving the efficiency and convergence of excited state calculations. Specifically, the methodology development includes: (1) combined generalized Kohn-Sham and GW approaches for more accurate accounts of the effects of semicore electrons on the valence electronic properties, (2) new techniques to improve the convergence of the GW calculations, and (3) more efficient interpolation techniques for evaluating the kernel that appears in the Bethe-Salpeter equation. These new developments will then be applied to the study of excited state properties of important systems such as III-nitrides and II-oxides, including bulk materials and nanostructures, as well as defect-related excited state properties.The educational activities of this CAREER award include student training and new course development in computational materials science. A web-based interactive tool for visualizing various solid state properties will be also developed. This project will be incorporated into the successful ?Physics and Art? project in the Department of Physics at SUNY Buffalo, which targets both physics students and general public to promote physics education. The long-term goal of the outreach activities is to promote the awareness of the general public on the urgency of energy-related problems and research. This goal will be achieved by public presentations and demonstrations, as well as by establishing and nurturing international collaborations on energy-related research.NONTECHNICAL SUMMARYThis CAREER award supports computational and theoretical research and education that will enable more accurate and efficient computer calculations of how materials produce and interact with light. The reliable calculation of optical properties of materials starting only from the identity of the constituent atoms and their arrangement remains a formidable challenge to the field. The methods and techniques to be developed in this research activity are aimed at overcoming these challenges. Computational tools and techniques developed will be applied to semiconductor materials and nanostructures which have energy-related applications such as solar cells and solid-state lighting. The research will help not only in providing an atomic-scale understanding of experiments, but also in exploiting the full potential of these materials in energy-related optoelectronic applications. The computational techniques and tools contribute to the cyberinfrastructure of the broader materials research community.The educational activities of this CAREER award include student training and new course development in computational materials science. A web-based interactive tool for visualizing various solid state properties will be also developed. This project will be incorporated into the successful ?Physics and Art? project in the Department of Physics at SUNY Buffalo, which targets both physics students and general public to promote physics education. The long-term goal of the outreach activities is to promote the awareness of the general public on the urgency of energy-related problems and research. This goal will be achieved by public presentations and demonstrations, as well as by establishing and nurturing international collaborations on energy-related research.