Theory developments

Contact

Prof. Dr. Caterina Cocchi

 

Theory developments

We actively work to the dvancement of ab initio methods for electronic structure theory.

Current developments are related to the extension of the polarizable continuum model towards non-trivally shaped environments (layered substrates, metallic nanoparticle and tips).

We also devise non-perturbative methods based on real-time time-dependent density-functional theory to treat optical nonlinearities in molecules.

We contributed to the development of a unified all-electron many-body formalism for ab initio optical and core spectroscopy.

Relevant Publications:
(Changed: 2020-08-22)