[Pw_forum] ESM implementation

[Minoru Otani]

Dear Niels,

Yes, I did not implement the boundary condition (iv) into QE. As contrary to other
boundary conditions (ii) and (iii), we need to introduce additional classical charge
distribution (such as the modified Poisson Boltzmann, eq. (A3) in the paper). To
solve this additional equation, we need to add another self-consistent procedure
inside the KS solver. It may harm for the total calculation time. This was the reason
why I did not implement the boundary condition (iv).

Regarding the Hartree energy, if we use the boundary condition (iv), we need to
modify the Hartree, Ewald, and Local potential energy part accordingly. 

Best regards,
Minoru

-------------------------------------------------------------
 Minoru Otani
 Nanomaterials Research Institute (NRI),
 National Institute of Advanced Industrial
 Science and Technology (AIST)
 e-mail：minoru.otani at aist.go.jp
 Phone : +81-29-861-5202
-------------------------------------------------------------

On Oct 12, 2015, at 8:35 AM, Niels Walet <niels.walet at manchester.ac.uk> wrote:

> I was looking at the ESM implementation in QE, and note that case iv of Otani and Sugino doesn't seem to be implemented (\epsilon_r finite in the bulk on both sides)--what is the reason for that?
> Does that have anything to do with the expressions for the Hartree energy, which I can't find in the original paper?
> Niels
> 
> ---
> Prof. Niels R. Walet                             Phone:  +44(0)1613063693
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