Extending \textit{ab initio} plasma-surface simulations to experimentally relevant scales.

摘要: The physical processes at the plasma-solid interface are extremely complex. They involve a huge number of elementary in plasma, solid as well charge, momentum and energy transfer across interface. Even though equations motion for participating charged neutral particles known, principle, first principles quantum simulations feasible only short times and/or small system sizes. If electronic effects not treated explicitly, one arrives semi-classical molecular dynamics (MD) that have become main workhorse plasma-surface simulations. Using microscopically founded force fields an input, these MD approach quality \textit{ab initio} many cases. However, despite their simplified nature, require time step is order or below femtosecond making it prohibitive to reach experimentally relevant scales seconds minutes sizes micrometers. To bridge this gap length without compromising character predictive power simulations, "acceleration" strategies been put forward surface science. Examples include metadynamics, hyperdynamics, temperature accelerated dynamics, collective variable driven hyperdynamics others. Recently we presented two novel approaches: \textit{Selective process acceleration} [Abraham \textit{et al.}, J. Appl. Phys. \textbf{119}, 185301 (2016)] \textit{Dynamical freeze out dominant modes} [Filinov issue]. In article give brief overview on different approaches underlying ideas, compare strengths weaknesses. Finally, discuss potential relevance future