Self-interaction correction and scissor operator (!1974) · Merge requests · QEF - Quantum ESPRESSO Foundation / q-e · GitLab

Stefano Falletta requested to merge falletta1/q-e:develop into develop Oct 07, 2022

I here provide the code related to my joint PRL+PRB publications:

https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.129.126401 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.125119

This includes:

modification of the Kohn-Sham equations for the inclusion of the potential V_gamma
evaluation of the total energy associated to the potential V_gamma
self-consistent scissor operator to open band gap