DOI: 10.48804/rty7sl
title: Parameter tables for: Three-Center Tight-Binding together with Multipolar Auxiliary Functions

description: &lt;h3&gt;General information&lt;/h3&gt;

&lt;p&gt;This dataset contains ab-initio tight-binding parameters for selected element combinations and exchange-correlation functionals. All files have been generated with the Hotcent code (v2.0.0-rc.2) and are primarily intended for use with the Tibi program (&gt;= v1.0.0-rc.1). Hotcent and Tibi are freely available at &lt;a href=https://gitlab.com/mvdb/hotcent&gt;https://gitlab.com/mvdb/hotcent&lt;/a&gt; and &lt;a href=https://gitlab.com/mvdb/tibi&gt;https://gitlab.com/mvdb/tibi&lt;/a&gt;, respectively.&lt;/p&gt;

&lt;p&gt;This dataset may, for example, be used to reproduce the three-center tight-binding calculations in the following work, which also describes in more detail how the parameters have been generated:&lt;/p&gt;

Van den Bossche M. Three-Center Tight-Binding together with Multipolar Auxiliary Functions. ChemRxiv. Cambridge: Cambridge Open Engage; 2023; This content is a preprint and has not been peer-reviewed. &lt;a href=https://doi.org/10.26434/chemrxiv-2023-v7ljv&gt;https://doi.org/10.26434/chemrxiv-2023-v7ljv&lt;/a&gt;

&lt;h3&gt;Internal structure&lt;/h3&gt;

&lt;p&gt;The &lt;i&gt;PBE&lt;/i&gt; directory contains &lt;i&gt;tables_*.zip&lt;/i&gt; files with parameter tables generated using the PBE functional for the following element combinations: C-H-O, C-H-N, C-H-Cl, N-O, S, P, Si-H, Si-O, Mg-O, Al-O, Fe-S, Ti-O, Pd-O and Pd-H.&lt;/p&gt;

&lt;p&gt;The &lt;i&gt;PBEsol&lt;/i&gt; directory contains &lt;i&gt;tables_*.zip&lt;/i&gt; files with parameter tables generated using the PBEsol functional for the following elements: Ni, Cu, Pd, Ag, Pt and Au.&lt;/p&gt;

&lt;p&gt;Both directories also contain the intermediate YAML files that have been created with the hotcent-basis tool (&lt;i&gt;basis_yaml&lt;/i&gt; subdirectories). These served as input to the hotcent-tables tool used for generating the parameter tables.&lt;/p&gt;

&lt;p&gt;Also the corresponding &lt;i&gt;ion&lt;/i&gt; files are included inside &lt;i&gt;siesta_ion&lt;/i&gt; subdirectories, which can be used for density functional theory calculations with the same basis sets and pseudopotentials through the Siesta code (&lt;a href=https://siesta-project.org/siesta&gt;https://siesta-project.org/siesta&lt;/a&gt;).&lt;/p&gt;


&lt;h3&gt;Usage&lt;/h3&gt;

&lt;p&gt;In order to supply Tibi with the necessary parameter tables, the relevant &lt;i&gt;tables_*.zip&lt;/i&gt; archives need to be downloaded and their contents need to be extracted and then gathered inside a single directory.&lt;/p&gt;

&lt;p&gt;Calculations on compounds consisting of silicon and oxygen atoms, for example, will need the content of &lt;i&gt;tables_Si.zip&lt;/i&gt;, &lt;i&gt;tables_O.zip&lt;/i&gt; and &lt;i&gt;tables_O-Si.zip&lt;/i&gt;. The files inside the resulting &lt;i&gt;tables_*&lt;/i&gt; directories then need to be moved so that all reside in the same directory. The path to this directory can then be passed to Tibi via its &lt;i&gt;tbpar_dir&lt;/i&gt; input keyword.&lt;/p&gt;


&lt;h3&gt;Acknowledgements&lt;/h3&gt;

&lt;p&gt;This dataset has been generated by means of computational resources provided by the VSC (Flemish Supercomputer Center) which is funded by the Research Foundation - Flanders (FWO).&lt;/p&gt;
description: Hotcent, v2.0.0-rc.2