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RPA calculations with Yambo for large systems


RPA calculations with Yambo for large systems

random_phase_approximation_ring_diagrams

Performing RPA calculations with yambo in large systems can be a problem due to the memory requirement. In fact the code does not distribute the dielectric constant at the different frequencies among the processors. The solution is to run different calculations for each frequency of the dielectric constant and then joind the outputs. Here my… Read More

Théorie et Simulation Numérique at CINaM


Many-body perturbation theory for electronic and optical properties of organic systems


Many-body perturbation theory for electronic and optical properties of organic systems

manybody_for_chemistry

My new talk on Many-Body Perturbation Theory (MBPT) in chemistry is online. If you want to know what MBPT can do in finite systems have a look to this talk. There is an historical introduction and then I discuss different approximations as GW, BSE and present applications in organic chemistry. More recent progresses are presented… Read More