Electronic Structure Theory

We develop electronic structure methods to study hybrid organic-inorganic interfaces and excited states at surfaces and interfaces. The group has and continues to contribute to code developments in well established software packages including FHI-aims, CASTEP, and DFTB+

Our computational chemistry research combines quantum mechanics, molecular dynamics, and machine learning to understand and predict the behavior of molecules and materials at the atomic level.

Current Projects

• Accurate and efficient linear response theory for large-scale electron-phonon coupling calculations
• Developing integrated workflows and interfaces between machine learning models and electronic structure software
• Development of constrained and occupation-constrained Density Functional Theory methods to study excited states at interfaces

Collaborations

• Prof. Mariana Rossi, University of Cambridge, UK
• Dr. Andrew Logsdail, Cardiff University, UK