QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: tigeryzz on June 29, 2010, 09:26

Title: how atk perform the MPSH?
Post by: tigeryzz on June 29, 2010, 09:26

hi, everyone
i know how to use atk to calculate the MPSH, but how atk deal with it?
can you offer me some references?

Title: Re: how atk perform the MPSH?
Post by: Anders Blom on June 29, 2010, 09:54

It's fairly straightforward. You take the converged two-probe Hamiltonian, extract the part that corresponds to the selected projection atoms, and diagonalize that as if it were a molecule Hamiltonian.

See e.g. http://link.aps.org/abstract/PRB/v64/e195402.