DFT calculation with electric field

[Jixuan Wu]

Dear QuantumWise Staff,
I have some questions about the calculation with electric field:

1. Could we apply the electric field in the bulk material like  bulk-SiO2 unit-cell and do the optimization?
    I noticed there is an induction in tutorial named "Opening a band gap in silicene and bilayer graphene with an electric field". But it seems the vacuum space is needed.  Could we use the same way to apply the electric field in bulk-SiO2 without vacuum space.

2. How to apply electric field during the DFT-MD (LCAO)?  Could you kindly show a simple example?

Best regards,
Jixuan Wu

[Jess Wellendorff]

Dear Jixuan Wu,

For applying E-field in DFT optimization (or in ab initio MD) one would also use the BornEffectiveCharges (always computed from DFT) to compute the impact of E-field on DFT energy and forces. This is something we are working on, but we do not yet have a working prototype.

Regards,
Jess