[QE-developers] Local-density-dependent Thomas Fermi screening mixing

[Phani Motamarri]

Hi,

Many thanks for the reply. I already saw the reference, but I am talking of
the reference for the mixing scheme which applies local-density dependent
TF preconditioning. (Key word: 'local-TF').
The reference D.D. Johnson PRB 38, 12807 (1988) does not talk about this
local T-F.

Regards
Phani



On Wed, Apr 3, 2019 at 2:54 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> The reference is in the header of file PW/src/mix_rho.f90:
>   ! ... Modified Broyden's method for charge density mixing
>   ! ...         D.D. Johnson PRB 38, 12807 (1988)
> Paolo
>
> On Wed, Apr 3, 2019 at 7:36 AM Phani Motamarri <phanim at umich.edu> wrote:
>
>> Hello Quantum Espresso Developers,
>>
>> We are developing an in-house real-space DFT code and looking to
>> implement better mixing schemes beyond Anderson and Broyden specifically
>> for in-homogeneous systems. To this end, I came across
>> local-density-dependent Thomas Fermi screening mixing implemented in
>> Quantum expresso which is performing really well for  in-homogeneous
>> systems. I would like to know if you  have any suitable journal article
>> reference for understanding the mixing method implemented in Quantum
>> espresso.
>>
>> Looking forward to hearing from you
>>
>> Thanks
>> Phani
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>> developers at lists.quantum-espresso.org
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>>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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