[DFTB-Plus-User] I wonder the plan to release new version of DFTB+ including LC-DFTB method.

[Bálint Aradi]

Dear Seon Lee,

> I have been read some papers related to long-range corrected DFTB 
> formalism to describe charge-transfer characteristics. So, I have
> expected that the LC formalism is included in the dftb+18.1 version,
> but it released without LC formalism.
> 
> I wonder whether LC formalism is included in dftb+ or not. If the
> plans exist, then when the formalisms are released?

Currently a post-doc in the group, which published the
LC-parameterisation paper recently, is working on transfering the
LC-method into the official DFTB+. So, I am optimistic, that at least
for the ground state we will have the LC functionality in the next
release (DFTB+ 18.2), which is scheduled to be released before the
summer. You can also follow the development of the master branch on github:

https://github.com/dftbplus/dftbplus

Then you would get notfied about each feature merge, so you would see
when LC-entered, and could start to use it already within the
development version, if you wish so.

  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/


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