The ABINIT Users Mailing List ( CLOSED )

[Clovis Darrigan <clovis.darrigan@univ-pau.fr>]

Dear Wu and Abinitioners,

> Actually for linear response, only the former can be obtained, right? because in the visible range, nonlinear as well as linear, is related to the properties of excitation states, which goes beyond lda, rhgit? But as for very low frequency, the perturbation only causes electronic polarization, right?

About non-linear optical properties : my thesis work was on their calculation by sum over states method for linear, first non-linear and second non-linear order (i.e. : alpha, beta, gamma, or khi(1), khi(2) and khi(3)). Informations I need in input are only energie and momentum transitions between all occupied and virtual bands. All effects (SHG, THG, Kerr, Pockel, IDRI...) can be calculated with respect to frequency(ies).

Two years ago (during a postdoctoral position), I made an interface of my program with the excellent ABINIT, and it gave me first interesting results. But I was not able to finish properly this work because a hierarchical superior don't give out MY work when I quit the laboratory...

> I tried but I got a negative nonlinear coefficient for ZnO, is this physical? I do not know why.

For the first non-linear optical property, values can be negatives.

I have a question about non-linear optical properties in v4.4. I read it in the features but which effects will be available ?

Sincerely,


Clovis Darrigan

Maître de Conférences, Université de Pau et des Pays de l'Adour
<x-tad-smaller>    </x-tad-smaller><x-tad-smaller>http://www.univ-pau.fr/~darrigan/
</x-tad-smaller>
Laboratoire de Chimie Structurale, UMR5624, FR2606
<x-tad-smaller>    IFR rue Jules Ferry, 3e étage -  BP 27540 - </x-tad-smaller><x-tad-smaller> </x-tad-smaller><x-tad-smaller>64075 Pau cedex
</x-tad-smaller><x-tad-smaller>    </x-tad-smaller><x-tad-smaller>Téléphone 05 59 40 78 59 - Fax 05 59 40 78 62
</x-tad-smaller><x-tad-smaller>    </x-tad-smaller><x-tad-smaller>http://www.univ-pau.fr/umr5624/

</x-tad-smaller>Olympiades de la Chimie, Centre de Pau
<x-tad-smaller>    Délégué régional

</x-tad-smaller><x-tad-smaller>http://www.univ-pau.fr/~darrigan/olympiades</x-tad-smaller>