Dear Aleksandra
I think that your question is a bit ill-defined. There are cases where
your practical "golden rule" may be a good rule for, let us say two
neutral molecules having more or less the same ionization energy and
electron affinity (comparable HOMOs and LUMOs, roughly speaking),
Hi everyone,
I want to use QE to modify the electron occupation and calculate the
electron concentration. There are tot_charge and occupations options, but the
tutorial on how to set and finally calculate the electron concentration was not
found. I want to ask whether the teachers have
