Electronic Spectroscopy

We are developing ab initio methods based on density functional and many body perturbation theory to compute optoelectronic properties of materials and to predict electronic spectra. In particular, we develop and maintain the WEST code, a massively parallel software for large scale electronic structure calculations based on many-body perturbation theory.

G0W0 without empty states

See also:

Data Collections

The WEST Data Collections provide open web-based access to electronic structure properties computed with WEST. Explore the GW100 and GW-SOC81 sets.

GW and BSE calculations

We have developed ab initio approaches to compute optical absorption and emission spectra of molecules and solids, which are suitable for the study of large systems and give access to spectra within a wide energy range. For absorption spectra, the quantum Liouville equation is solved iteratively within first order perturbation theory, with a Hamiltonian containing a static self-energy operator. For emission spectra, we use a spectral decomposition of the static dielectric matrix as a basis for the frequency dependent density-density response function. Explicit calculations of single particle excited states and inversion and storage of dielectric matrices are avoided using techniques based on Density Functional Perturbation Theory.