Convergence of dielectric constant with respect the number of k-points can be very slow in many systems. For this reason in Yambo it is implemented a double-grid technique that speeds up convergence versus k-points with a computational cost comparable to the standard calculations. The method is described in the paper: Speeding up the solution of… Read More
New paper on excitations in hexagonal Boron-Nitride. Core and low energy electronic excitations have been studied in hexagonal boron nitride by means of angular resolved electron energy loss spectroscopy and theoretical calculations. Paper: Angular resolved electron energy loss spectroscopy in hexagonal boron nitride Poster: Modeling excitons in bulk and single-layer hBN
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