[DFTB-Plus-User] electric field in DFTB

manuelel at libero.it manuelel at libero.it
Wed Aug 11 04:13:51 CEST 2010


dear all

I'm new to DFTB+ and Tight binding (TB) theory in general. 
I'd like to know how the interaction of point charges (as included via the "ElectricField  = { PointCharges" keyword in an SCC run) with the TB wavefunction is taken into account. In particular if the charges are directly included in the Self Consistent part of the calculation (an so polarize the TB Wave function) or if it is evaluated a posteriori as the elctrostatic interaction of the charge density with the point charges.

thank you in advance
Manuele Lamarra






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