DFTB+
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DFTB+
DFTB+ is a fast and efficient versatile quantum mechanical simulation software package [1]. DFTB+ relies on the tight-binding approximation of density functional theory to gain around two orders of magnitude in simulation speed.
We have relied on DFTB+ for simulation of nanomaterial synthesis in plasmas, see e.g. [2,3].
[1] https://www.dftbplus.org/
[2] L. Han, P. Krstic, I. Kaganovich, and R. Car, "Migration of a carbon adatom on a charged single-walled carbon nanotube", Carbon 116, 174 (2017)
[3] I. D. Kaganovich, A. Khrabry, B. Greenberg, S. Ethier, A. Pineda, S. Yatom, Y. Raitses, “Root Growth of Carbon and Boron Nitride Nanotubes in Plasma of High-Pressure Arc”, https://www.ispc-conference.org/ispcproc/ispc24/251.pdf
This capability is located at the Princeton Plasma Physics Laboratory.
