Excited State Properties of Semiconductions and Insulators from Many Body Perturbation Theory

来自多体摄动理论的半导体和绝缘体的激发态性质

• 批准号: 2748355
• 金额: --
• 依托单位: University of Oxford
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2748355
• 关键词: Excited; State; Properties; Semiconductions; Insulators

This DPhil project focuses on predicting and understanding excited state properties of semiconductions and insulators from the application first principles computational modelling methods. The aim is to use and develop upon state-of-the-art methods including but not limited to density functional (perturbation) theory and Green's function based many-body perturbation theory to understand how light interacts with matter in complex functional semiconductors and insulators, under 'real' conditions. This will likely require extending existing theoretical frameworks to include complex interactions such as electron-hole and electron-phonon interactions. This will lead to important developments of predictive methods and frameworks for the physics of electronic and optical excitations in semiconductors and insulators where the state-of-the-art has proved insufficient to accurately describe phenomena. Extending this capability will have an important impact not only to theoretical development of new methods, but it will also assist experimental spectroscopic measurements to better understand excited state properties of materials from an atomistic perspective.Aims and objectives; Use and develop upon state-of-the-art methods including but not limited to density functional (perturbation) theory and Green's function based many-body perturbation theory to understand how light interacts with matter in complex functional semiconductors and insulatorsNovelty of the research methodology;We will use state of the art methodology including but not limited to density functional theory and green's function based many-body perturbation theory, and we will develop new methods and frameworks as needed to more accurately describe excited state phenomena.Alignment to EPSRC's strategies and research areas (which EPSRC research area the project relates to). Please add 'This project falls within the EPSRC XXXX research area' where XXXX is one of the themes or research areas listed on this website https://www.epsrc.ac.uk/research/ourportfolio/themes/This project falls within EPSRC Physical Sciences ThemeAny companies or collaborators involved.At this stage we expect that part of this project will include a collaboration with the group of Prof. Jeff Neaton at the Lawrence Berkeley National Lab and UC Berkeley in the USA.

该DPHIL项目的重点是预测和理解从应用第一原理计算建模方法的半导体和绝缘子的激发状态特性。目的是使用和开发最先进的方法，包括但不限于密度功能（扰动）理论和Green基于功能的多体扰动理论，以了解在“真实”条件下的复杂功能半导体和绝缘体中的光与物质相互作用。这很可能需要扩展现有的理论框架，以包括复杂的相互作用，例如电子孔和电子 - 光子相互作用。这将导致针对半导体和绝缘子中电子和光学激发物理学的预测方法和框架的重要发展，在这种情况下，最先进的事实证明不足以准确描述现象。扩展这种能力将不仅对新方法的理论发展产生重要影响，而且还将有助于实验光谱测量，从原子观的角度更好地理解材料的激发状态特性。在最先进的方法上使用和发展，包括但不限于密度功能（扰动）理论和基于绿色功能的多体扰动理论，以了解研究方法中的光与物质如何与物质相互作用。更准确地描述了激发的状态现象。与EPSRC的策略和研究领域（EPSRC研究领域与该项目相关的研究领域）的一致性。请添加“该项目属于EPSRC XXXX研究领域”，其中XXXX是该网站上列出的主题或研究领域之一https://www.epsrc.ac.ac.ac.uk/research/research/ourportfolio/themes/themes/themes/themes/this Project of Epsrc Physplocience thermany Complocators complocators complocators涉及该阶段。杰夫·尼顿（Jeff Neaton）在劳伦斯·伯克利国家实验室（Lawrence Berkeley National Lab）和美国加州大学伯克利分校（UC Berkeley）。