GAP interatomic potential for gold

<p><strong>Gaussian approximation potential</strong>&nbsp;(GAP) for <strong>gold</strong>&nbsp;[1]. It has been fitted with&nbsp;<strong>QUIP/GAP&nbsp;</strong>[1,2] by generating a new database of atomic structures containing:</p> <ol> <li>dimers;</li> <li>fcc, bcc, hcp and simple-cubic supercells, including strained, distorted and&nbsp;high-temperature configurations;</li> <li>surface slabs;</li> <li>clusters.</li> </ol> <p>The calculations were carried out at&nbsp;the&nbsp;<strong>PBE</strong>&nbsp;level of theory [3] using the VASP code [4,5]. This potential uses&nbsp;<strong>2-body</strong>&nbsp;(distance_2b) and&nbsp;<strong>SOAP-type descriptors</strong>&nbsp;(soap_turbo) [6,7], as implemented in the&nbsp;<strong>TurboGAP</strong>&nbsp;code [8]. The files can be used both with QUIP/GAP (compiled with the soap_turbo libraries) and TurboGAP. When using this potential, please read and cite:</p> <blockquote> <p><strong>J.&nbsp;Kloppenburg, A.&nbsp;Pedersen, K.&nbsp;Laasonen, M.&nbsp;A. Caro, and H.&nbsp;J&oacute;nsson</strong></p> <p>&quot;Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426&quot;</p> <p><a href="https://doi.org/10.1039/D2NR01763F">Nanoscale 14, 9053 (2022)</a></p> </blockquote> <p><strong>References</strong></p> <ol> <li>A.P. Bart&oacute;k, M.C. Payne, R. Kondor, and G. Cs&aacute;nyi. Phys. Rev. Lett. 104, 136403 (2010).</li> <li>LibAtoms:&nbsp;<a href="https://libatoms.github.io/">https://libatoms.github.io</a></li> <li>J.P. Perdew, K. Burke and M. Ernzerhof. Phys. Rev. Lett. 77, 3865 (1996).</li> <li>VASP:&nbsp;<a href="http://vasp.at/">http://vasp.at</a></li> <li>G. Kresse and J. Furthm&uuml;ller. Phys. Rev. B 54, 11169 (1996).</li> <li>A.P. Bart&oacute;k, R. Kondor, and G. Cs&aacute;nyi. Phys. Rev. B 87, 184115 (2013).</li> <li>M.A. Caro. Phys. Rev. B 100, 024112 (2019).</li> <li>TurboGAP:&nbsp;<a href="http://turbogap.fi/">http://turbogap.fi</a></li> </ol>