GAP interatomic potential for silicon
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https://zenodo.org/record/5734462
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资源简介：
Gaussian approximation potential (GAP) for silicon [1]. It has been fitted with QUIP/GAP [1,2] by recomputing the Si database of Bartók et al. [3] at the PW91 level of theory [4] using the VASP code [5,6,7]. This potential uses 2-body (distance_2b) and 3-body (angle_3b) descriptors [5] plus SOAP-type descriptors (soap_turbo) [9,10], as implemented in the TurboGAP 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
publication in due course (bibligraphical data will be added as it becomes available).
References
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
创建时间：
2021-11-29
