[DFTB-Plus-User] Raman and IR intensities for periodic systems

[Ariadni BOZIKI]

Dear Ben,


Great!


Thank you very much,


Best regards,


Ariadni

________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>
Sent: Friday, May 13, 2022 2:23:10 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] Raman and IR intensities for periodic systems

Hello Ariadni,

There should be a formal announcement next week about the release.

In the meanwhile, these features are all available on the main branch of the github repository.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
       2012/13 THE Awards UK University of the Year

    The University of Strathclyde is a charitable body,
         registered in Scotland, number SC015263
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Ariadni BOZIKI <ariadni.boziki at uni.lu>
Sent: 13 May 2022 13:02
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Raman and IR intensities for periodic systems


Dear Ben,


Thank you very much for your reply.


Do you have any idea, when will the up-coming release be available?


Thank you again,


Best regards,


Ariadni

________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>
Sent: Friday, May 13, 2022 12:45:12 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] Raman and IR intensities for periodic systems

Hello Ariadni,

the up-coming 22.1 release will print dipole moments for periodic geometries. This is an ill-defined quantity, but its derivative/changes are meaningful (provided atoms are not moved into other cells). Properties like Born effective charges for IR intensities can then be calculated by finite difference.

Likewise,  the polarizability tensor (either static or at a finite frequency) can now be calculated in 22.1, and again changes with respect to atomic positions will give Raman intensities.

Unfortunately there is not yet an automated tool for evaluating the finite difference in these quantities for displacements along normal modes. Likewise, fully analytical evaluations are not yet ready.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
       2012/13 THE Awards UK University of the Year

    The University of Strathclyde is a charitable body,
         registered in Scotland, number SC015263
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Ariadni BOZIKI <ariadni.boziki at uni.lu>
Sent: 13 May 2022 11:15
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Raman and IR intensities for periodic systems

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Dear all,


Having searched in the mailing list for threads related to Raman and IR intensities, it is not clear to me if it is possible to print the intensities for periodic systems. In some previous threads related to Raman intensities, it has been commented that there was a work in progress. Could you please clarify if this is possible with the latest version of the code? In the manual, I could not find anything related to that.


Thank you very much in advance.


Sincerely yours,


Ariadni Boziki
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