[DFTB-Plus-User] Hydrides

Duncan Riley D.J.Riley at salford.ac.uk
Thu Aug 20 16:25:12 CEST 2009


Dear users,

 

I have been wondering about the feasibility of using dftb+ for metal hydride
systems.

Can any of the developers give me an indication of the time and effort that
would be involved in developing a parameter set for such systems?

Is this done from the results of DFT calculations?

 

Any info will be very helpful

 

Thanks

 

Duncan

 

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Dr Duncan Riley

Institute for Materials Research

Maxwell Building

University of Salford

+44 161 2953845

 

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