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.
- C. Cocchi, D. Prezzi, A. Ruini, E. Molinari and C. A. Rozzi, Ab initio simulation of optical limiting: The case of metal-free phthalocyanine, Phys. Rev. Lett. 112, 198303 (2014).
- C. Vorwerk, B. Aurich, C. Cocchi, and C. Draxl, Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the exciting code, Electron. Struct. 1, 037001 (2019).
- C. Vorwerk, C. Cocchi, and C. Draxl, Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles, Phys. Rev. B 95, 155121 (2017).
- C. Vorwerk, C. Cocchi, and C. Draxl, LayerOptics: Microscopic modeling of optical coefficients in layered materials, Comp. Phys. Comm. 201, 119 (2016).