[QE-developers] Non linear susceptibility

[Lorenzo Bastonero]

Hello,

You can use the ph.x code to compute the Chi2 (keyword “ elop “). AFAIK, this works only with LDA and NC pseudos.

If you want to use any other functional/pseudo formalism, you could exploit the finite electric field technique. You can have a look at this package <https://aiida-vibroscopy.readthedocs.io/en/latest/> I developed in case you want something more automated.

Finally, this will only give you the static tensor. In case you want some frequency dependence, you shall check out the YAMBO code.

HTH,
Lorenzo

********************************
Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

> Il giorno 4 set 2023, alle ore 08:52, フォンスポール Ｊ <paulfons at keio.jp> ha scritto:
> 
> I was recently asked by a colleague to calculate the non-linear susceptibility for a defect in diamond.  I have taught practicals in Quantum Espresso for students, but I am primarily a Vasp user and my interactions have been with the pw.x code. I was curious if there is any code in the QE suite that can calculate χ2. I should note that I am currently trying to use abinit to calculate the non-linear susceptibility, but I have encountered some bugs in the code (I guess it is not a popular quantity to calculate!). I there any suggestions of other code that can calculate χ2 ? Thanks for your help!
> 
> 
> Paul Fons
> paulfons at keio.jp
> Tel. ‭045 566 1534‬
> 
> Keio University, Faculty of Science and Technology, Department of Electronics and Information Engineering
> 
> 〒223-8522 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, Kanagawa 223-8522, Japan
> Keio University Faculty of Science and Technology Yagami Campus.
> 
> 〒223-8522　横浜市港北区日吉3-14-1 慶應義塾大学理工学部電気情報工学科
> 
> 
> 
> 
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