Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range separated vertex function. The developed approach yields band gaps, dielectric constants, and band positions with an accuracy similar to highest-level electronic-structure calculations without exceeding the cost of regular quasiparticle self-consistent GW. We introduce an exchange-correlation kernel that accounts for the vertex over the full spatial range. In the long range it complies with the Ward identity, while it is approximated through the adiabatic local density functional in the short range. In this approach, the renormalization factor is balanced and the higher-order diagrams are effectively taken into account.
Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti
Alfredo Pasquarello, Aleksei Tal, Haiyuan Wang, Patrick Gono, Thomas Bischoff