Theory developments


Prof. Dr. Caterina Cocchi


Theory developments

We develop ab initio methods for electronic-structure theory and spectroscopy. 

Our expertise covers (time-dependent) density-functional theory (also in conjunction with Ehrenfest dynamics) and many-body perturbation theory (GW & Bethe-Salpeter equation for optical and x-ray excitations).

Recent advances include:

  • first-principles approaches for ultrafast spectroscopies and electron-vibrational coherences
  • electrostatic models for (layered) substrates 
  • high-throughput screening library for the discovery and characterization of complex materials

Funded Projects

Relevant Publications

(Changed: 19 Jan 2024)  | 
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