GAP interatomic potential for gold



Gaussian approximation potential (GAP) for gold [1]. It has been fitted with QUIP/GAP [1,2] by generating a new database of atomic structures containing:

dimers;fcc, bcc, hcp and simple-cubic supercells, including strained, distorted and high-temperature configurations;surface slabs;clusters.

The calculations were carried out at the PBE level of theory [3] using the VASP code [4,5]. This potential uses 2-body (distance_2b) and SOAP-type descriptors (soap_turbo) [6,7], as implemented in the TurboGAP 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:

J. Kloppenburg, A. Pedersen, K. Laasonen, M. A. Caro, and H. Jónsson

"Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426"



A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010).LibAtoms: https://libatoms.github.ioJ.P. Perdew, K. Burke and M. Ernzerhof. Phys. Rev. Lett. 77, 3865 (1996).VASP: http://vasp.atG. Kresse and J. Furthmüller. Phys. Rev. B 54, 11169 (1996).A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B 87, 184115 (2013).M.A. Caro. Phys. Rev. B 100, 024112 (2019).TurboGAP:
Koska saatavilla2022

Dataset Licences

  • CC-BY-4.0

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