Geodesic
Importance of atomic-like basis set optimization for DFT modelling of nanomaterials
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 11 (2019) no. 2, pp. 44-50

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Atomic-like orbital basis sets allow efficient calculation of nanomaterial’s surface properties within the density functional theory. However, unlike plane wave basis sets, they require thorough optimization on a reference system before modelling systems of interest. We considered the basis set optimization procedure for several structures: bulk tantalum carbide, oxygen molecule, bulk lithium, and $\alpha$-carbyne. We showed that during the optimization procedure not only the total energy of a reference system should be monitored but other physical characteristics (bond length and atomic charges) too. Moreover, optimal basis parameters could not correspond to the minimum total energy of a reference system to get the correct physical properties. We obtained optimal orbital parameters, which can be used for modelling of the following systems: oxygen adsorption on tantalum carbide surface, and Li-functionalized carbyne. Considering oxygen adsorption on TaC surface and Li-functionalization of carbyne, we also demonstrated that the basis set optimization influences binding energies and atomic charges of an adsorbent and a surface.
Keywords: Density functional theory, atomic-like basis set, projector-augmentedwave method
Mots-clés : adsorption. 
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     author = {E. V. Anikina and I. A. Balyakin and V. P. Beskachko},
     title = {Importance of atomic-like basis set optimization for {DFT} modelling of nanomaterials},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {44--50},
     publisher = {mathdoc},
     volume = {11},
     number = {2},
     year = {2019},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2019_11_2_a5/}
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E. V. Anikina; I. A. Balyakin; V. P. Beskachko. Importance of atomic-like basis set optimization for DFT modelling of nanomaterials. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 11 (2019) no. 2, pp. 44-50. http://geodesic.mathdoc.fr/item/VYURM_2019_11_2_a5/