GAP interatomic potential for amorphous carbon

Kuvaus

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
Näytä enemmän

Julkaisuvuosi

2020

Aineiston tyyppi

Tekijät

Department of Electrical Engineering and Automation

Miguel Caro Bayo - Tekijä

Zenodo - Julkaisija

Projekti

Muut tiedot

Tieteenalat

Tietojenkäsittely ja informaatiotieteet

Kieli

Saatavuus

Avoin

Lisenssi

Creative Commons Nimeä 4.0 Kansainvälinen (CC BY 4.0)

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