GAP interatomic potential for amorphous carbon
Beskrivning
Gaussian approximation potential (GAP) for amorphous carbon [1]. It has been fitted with QUIP/GAP [1,2] by recomputing the a-C database of Deringer and Csányi [3] at the PBE+MBD level of theory [4,5] using the VASP code [6,7,8]. This potential uses 2-body (distance_2b) and 3-body (angle_3b) descriptors [3] 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 TurboGAP 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
V.L. Deringer and G. Csányi. Phys. Rev. B 95, 094203 (2017).
J.P. Perdew, K. Burke, and M. Ernzerhof. Phys Rev. Lett. 77, 3865 (1996).
A. Tkatchenko, R.A. Di Stasio, R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012).
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
Visa merPubliceringsår
2020
Typ av data
Upphovspersoner
Department of Electrical Engineering and Automation
Miguel Caro Bayo - Upphovsperson
Zenodo - Utgivare
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Övriga uppgifter
Vetenskapsområden
Data- och informationsvetenskap
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