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Author Topic: how atk perform the MPSH?  (Read 2461 times)

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Offline tigeryzz

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how atk perform the MPSH?
« 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?
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Offline Anders Blom

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Re: how atk perform the MPSH?
« Reply #1 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.
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