LCAO-based Ehrenfest dynamics within GPAW reproduces grid-based results at modest ion velocities with more than an order of magnitude speedup in large vacuum cells.
Miyamoto \ and\ author A
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Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
LCAO-based Ehrenfest dynamics within GPAW reproduces grid-based results at modest ion velocities with more than an order of magnitude speedup in large vacuum cells.