[DFTB-Plus-User] information of basis functions and confinement potential

[Gao Bin]

Dear Bálint,

Thank you. I see your point. I will then look forward to the new code and the separate wave function files sound good.

Cheers
Gao
________________________________________
From: dftb-plus-user-bounces at mailman.zfn.uni-bremen.de <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Wednesday, April 15, 2015 9:35 AM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] information of basis functions and confinement potential

Dear Gao,

> Thank you very much for your detailed reply. But may I ask if DFTB+ is going to change to grid based atom code, then everything will be numerical, am I right?

Depends what you mean with "everything will be numerical". Actually, not
much will change, apart of the fact, that the basisfunctions won't have
STO coefficients but defined only on a grid instead. Othwerise
everything remains the same.

  Best regards,

  Bálint

--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/