GAP interatomic potential for silicon

<strong>Gaussian approximation potential</strong> (GAP) for <strong>silicon</strong> [1]. It has been fitted with <strong>QUIP/GAP </strong>[1,2] by recomputing the <strong>Si database of Bartók et al.</strong> [3] at the <strong>PW91</strong> level of theory [4] using the VASP code [5,6,7]. This potential uses <strong>2-body</strong> (distance_2b) and <strong>3-body</strong> (angle_3b) descriptors [5] plus <strong>SOAP-type descriptors</strong> (soap_turbo) [9,10], as implemented in the <strong>TurboGAP</strong> code [11]. The files can be used both with QUIP/GAP (compiled with the soap_turbo libraries) and TurboGAP. More details will follow in a scientific<br> publication in due course (bibligraphical data will be added as it becomes available). <strong>References</strong> A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010). LibAtoms: https://libatoms.github.io A.P. Bartók, J. Kermode, N. Bernstein, and G. Csányi. Phys. Rev. X 8, 041048 (2018). J.P. Perdew and Y. Wang. Phys. Rev. B 45, 13244 (1992). V.L. Deringer and G. Csányi. Phys. Rev. B 95, 094203 (2017). VASP: http://vasp.at G. Kresse and J. Furthmüller. Phys. Rev. B 54, 11169 (1996). T. Bucko, S. Lebègue, T. Gould, and J.G. Ángyán, J. Phys.: Condens. Matter 28, 045201 (2016). A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B 87, 184115 (2013). M.A. Caro. Phys. Rev. B 100, 024112 (2019). TurboGAP: http://turbogap.fi