[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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