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

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 insulators

Novelty 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 Theme

Any 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.