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Re-using model results to determine materials properties: connector theory approach
Marco Vanzini, Ayoub Aouina, Martin Panholzer +2
Computational materials design often profits from the fact that some complicated contributions are not calculated for the real material, but replaced by results of models. We turn…
Efficient ab initio calculations of bound and continuum excitons
Francesco Sottile, Marherita Marsili, Valerio Olevano +1
We present calculations of the absorption spectrum of semiconductors and insulators comparing various approaches: (i) the two-particle Bethe-Salpeter equation of Many-Body Perturba…
Ab-initio calculations of Many-Body effects in liquids: the electronic excitations of water
V. Garbuio, M. Cascella, L. Reining +2
We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics…
Beyond time-dependent exact-exchange: the need for long-range correlation
Fabien Bruneval, Francesco Sottile, Valerio Olevano +1
In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optic…
Many-body perturbation theory using the density-functional concept: beyond the GW approximation
Fabien Bruneval, Francesco Sottile, Valerio Olevano +2
We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizab…