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- W2023585093 abstract "We present a computational approach to obtain classical atomic trajectories for given initial and final atomic configurations. By introducing an additional penalty function to the action of Passerone and Parrinello [Phys. Rev. Lett. 87, 108302 (2001)] the quality of atomic trajectories is greatly improved in terms of the Onsager-Machlup action. We demonstrate that this variant of the action is useful for improving path quality and consequently for atomic trajectory annealing. We utilize the one-way multigrid method as an efficient relaxation method for the construction of trajectories. The implementation of the proposed approach to a general system is quite straightforward as in the case of ordinary molecular dynamics simulations, i.e., the only requirement is to evaluate the potential energy and the atomic forces." @default.
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- W2023585093 date "2003-08-21" @default.
- W2023585093 modified "2023-10-17" @default.
- W2023585093 title "Kinetic energy control in action-derived molecular dynamics simulations" @default.
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- W2023585093 doi "https://doi.org/10.1103/physrevb.68.064303" @default.
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