GAP interatomic potential for amorphous carbon

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).

Changes introduced in version 2 of this potential:

• More dimer configurations
• More graphite configurations
• A tabulated "core potential" to account for short-range repulsion and long-range dispersion interactions explicitly

References

1. A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Phys. Rev. Lett. 104, 136403 (2010).
2. LibAtoms: https://libatoms.github.io
3. V.L. Deringer and G. Csányi. Phys. Rev. B 95, 094203 (2017).
4. J.P. Perdew, K. Burke, and M. Ernzerhof. Phys Rev. Lett. 77, 3865 (1996).
5. A. Tkatchenko, R.A. Di Stasio, R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012).
6. VASP: http://vasp.at
7. G. Kresse and J. Furthmüller. Phys. Rev. B 54, 11169 (1996).
8. T. Bucko, S. Lebègue, T. Gould, and J.G. Ángyán, J. Phys.: Condens. Matter 28, 045201 (2016).
9. A.P. Bartók, R. Kondor, and G. Csányi. Phys. Rev. B 87, 184115 (2013).
10. M.A. Caro. Phys. Rev. B 100, 024112 (2019).
11. TurboGAP: http://turbogap.fi