[DFTB-Plus-User] Question regarding H data in SK files
Reinaldo Pis Diez
reinaldo.pisdiez at gmail.com
Wed Feb 1 23:07:43 CET 2012
Dear folks,
I was reading in some detail various papers related to the
development of the DFTB method, including the one of Foulkes and
Haydock relating DFT to TB models.
I have now a question concerning the tabular data representing
different Hamiltonian contributions to the DFTB energy, that is Hss,
Hsp, etc.
Formally, there is a reference density, n0, to be used to obtain the
above terms. Then, a small fluctuation (dn0) that relates the true
density, n, with n0 is used to develop the SCC terms. Please,
correct me if I'm wrong.
My question is, How are the different Hamiltonian terms obtained?
Are they self-consistent or not? I understand they do not enter the
self-consistency within the DFTB model but it is not clear for me if
tabular data in SK files are obtained from SCF Kohn-Sham like
calculations of from non-SCF KS ones.
Sorry for the long mail. My best regards,
Reinaldo
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