Parameter tables for: Three-Center Tight-Binding together with Multipolar Auxiliary Functions

<h3>General information</h3>

<p>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 (>= v1.0.0-rc.1). Hotcent and Tibi are freely available at <a href=https://gitlab.com/mvdb/hotcent>https://gitlab.com/mvdb/hotcent</a> and <a href=https://gitlab.com/mvdb/tibi>https://gitlab.com/mvdb/tibi</a>, respectively.</p>

<p>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:</p>

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 Cambridge: Cambridge Open Engage; 2023; This content is a preprint and has not been peer-reviewed. <a href=https://doi.org/10.26434/chemrxiv-2023-v7ljv>https://doi.org/10.26434/chemrxiv-2023-v7ljv</a>

<h3>Internal structure</h3>

<p>The <i>PBE</i> directory contains <i>tables_*.zip</i> 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.</p>

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

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

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

<h3>Usage</h3>

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

<p>Calculations on compounds consisting of silicon and oxygen atoms, for example, will need the content of <i>tables_Si.zip</i>, <i>tables_O.zip</i> and <i>tables_O-Si.zip</i>. The files inside the resulting <i>tables_*</i> 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 <i>tbpar_dir</i> input keyword.</p>

<h3>Acknowledgements</h3>

<p>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).</p>