[DFTB-Plus-User] How many atoms DFTB+ can handle

Ol Ga o.gaeurisco at gmail.com
Sun May 4 20:14:37 CEST 2014


Dear Sharma,

I guess that your HPC in conjunction with DFTB+ can handle several
thousands of atoms.
We did, for example, calculations for about 900 atoms.  You can look here:

Adsorption of Glyoxal (CHOCHO) and Its UV Photolysis Products on the
Surface of Atmospheric Ice Nanoparticles. DFT and Density Functional
Tight-Binding Study
Stanislav K. Ignatov †‡*, Oleg B. Gadzhiev ‡, Alexey G. Razuvaev ‡, ArtemE.
Masunov §, and Otto Schrems †
J. Phys. Chem. C, 2014, 118 (14), pp 7398–7413
DOI: 10.1021/jp411523g

Sincerely,
Oleg


********************
Oleg Gadzhiev, MSc (Hons), PhD
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