[DFTB-Plus-User] QUASINANO parameter set

Abraham Hmiel abehmiel at gmail.com
Wed Oct 16 15:31:29 CEST 2013

Hello DFTB+ users,

I am curious about a paper that came out this August and its effect on this
community. The paper, published in ACS, is here:
http://pubs.acs.org/doi/abs/10.1021/ct4004959 which claims a
parametrization scheme for the electronic part of the DFTB method that
covers the periodic table. Agreement with DFT-PBE in electronic structures
is generally rather good across a broad range of homo-and-heteronuclear
compounds that may be found in the supporting info of the paper (

In the article it states that the parameter set is available in the ADF
code. I was wondering if there were any plans to include this
QUASINANO2013.1 set compatible with the DFTB/DFTB+ license, either in the
short-term, after more work is done to produce repulsive potentials which
are forthcoming, or if this is strictly a commercial project. The webpage
here: http://www.scm.com/quasinano/ probably indicates the latter, but I
was curious anyway.

Best regards,

*Abraham Hmiel*
Katherine Belz Groves Fellow in Nanoscience
Xue Group, SUNY College of Nanoscale Science and Engineering
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