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

这个博士项目的重点是从应用第一原理计算建模方法来预测和理解电介质和绝缘体的激发态特性。目的是使用和发展最先进的方法，包括但不限于密度泛函（微扰）理论和基于绿色函数的多体微扰理论，以了解光如何与复杂的功能半导体和绝缘体中的物质相互作用，在“真实的”条件下。这可能需要扩展现有的理论框架，以包括复杂的相互作用，如电子-空穴和电子-声子相互作用。这将导致半导体和绝缘体中电子和光学激发物理学的预测方法和框架的重要发展，其中最先进的技术已被证明不足以准确描述现象。扩大这一能力不仅将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，以便从原子角度更好地了解材料的激发态特性。使用和发展最先进的方法，包括但不限于密度泛函（微扰）理论和基于绿色函数的多体微扰理论理解光如何与复杂功能半导体和绝缘体中的物质相互作用研究方法的新颖性我们将使用最先进的方法，包括但不限于密度泛函理论和基于绿色函数的多体微扰理论，我们将根据需要开发新的方法和框架，以更准确地描述激发态现象。与EPSRC的战略和研究领域保持一致（该项目涉及的EPSRC研究领域）。请添加“本项目福尔斯属于EPSRC物理科学研究领域”，其中物理科学是本网站https://www.epsrc.ac.uk/research/ourportfolio/themes/This上列出的主题或研究领域之一。项目福尔斯属于EPSRC物理科学主题。任何参与的公司或合作者。在此阶段，我们预计本项目的一部分将包括与美国劳伦斯伯克利国家实验室和加州大学伯克利分校的Jeff Neaton教授小组的合作。

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.