index.html

<html>
<head>
<title>SOAC parametrizations for accurate density functional tight binding electronic structure models</title>
</head>
<body>
<h2>SOAC parametrizations for accurate density functional tight binding electronic structure models</h2>
SOAC stands for <b>S</b>hell-<b>O</b>ptimized <b>A</b>tomic <b>C</b>onfinement, which is a procedure we applied to generating Slater-Koster parametrizations with accurate electronic structure predictions for solid compounds formed by elements across the periodic table.<BR /><BR />
Our optimization procedure is described in this article:<BR/ >
<a href="https://doi.org/10.1021/acs.jctc.4c00345">Balzaretti &amp; Voss, J. Chem. Theory Comput. 2024, 20, 16, 7272–7286. DOI:10.1021/acs.jctc.4c00345</a><BR />
With this publication, we released SOAC parametrizations for all transition metals, and these parametrizations can be obtained from our <a href="https://github.com/Voss-Lab/SK_repository">SK_repository</a>.<BR />
The parameters can be used with tight-binding codes compatible with the <code>SKF</code> file format, such as the <a href="https://dftbplus.org/">DFTB+ code</a>.
</body>
</html>