GAP theory

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Gaussian approximation potentials (GAPs) are machine learning based interatomic potentials introduced by Albert Bartók and collaborators in 2010[1].

[math]\displaystyle{ \bar{f}_* = \delta^2 \sum_t \alpha_t k(\textbf{d}_*, \textbf{d}_t) + f_0, }[/math]

Reference list

  1. A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Gaussian approximation potentials: The accuracy of quantum mechanics, without the electrons. Phys. Rev. Lett. 104, 136403 (2010).