Ab initio molecular dynamics (MD) simulations allow studying a wide range of systems with good accuracy: Unfortunately, as the electronic structure problem is solved 'on-the-fly' in.each time step, typically employing density-functional theory (DFT), these simulations are computationally too demanding to address a variety of interesting problems. Consequently, more efficient potentials are heeded to perform extended MD simulations of large systems. To solve this problem, many types of potentials have been suggested in the literature in the past decades, from more approximate solutions of the electronic structure problem to classical force fields. While these potentials allow studying larger systems, the accuracy is necessarily limited by the underlying approximations.
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