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

• CRC 951 "HIOS"
• SMART
• operaXX in BMBF-cluster AQua

Relevant Publications

• H.-D. Saßnick and C. Cocchi, Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation, J. Chem. Phys., 156, 104108 (2022).
• J. Krumland, M. Jacobs, and C. Cocchi, Ab initio simulation of laser-induced electronic and vibrational coherence, Phys. Rev. B 106, 144304 (2022).
• J. Krumland, G. Gil, S. Corni, and C. Cocchi, LayerPCM: An implicit scheme for dielectric screening from layered substrates, J. Chem. Phys. 154, 224114 (2021).
• A. Guandalini, C. Cocchi, S. Pittalis, A. Ruini, and C. A. Rozzi, Nonlinear Response of a Quantum System to Impulsive Perturbations: A Non-Perturbative Real-Time Approach, Phys. Chem. Chem. Phys. 23, 10059 (2021).
• C. Draxl and C. Cocchi, Exciting core-level spectroscopy, Int. Tables Crystallogr. I, doi.org/10.1107/S1574870720003341 (2020).
• 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).
• 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).