Abstract
A recently proposed method for accelerating current molecular dynamics algorithms, used for the simulation of classical particles at finite temperatures, is reviewed (Mazzola and Sorella, Phys Rev Lett 118:015703, 2017). This method is based on an efficient implementation of a first- order Langevin dynamics modified in a way to reduce the autocorrelation times and the time step error for the integration of the stochastic equations of motion. This work represents an improvement upon previously known algorithms that, on one hand, are too much simplified to be used in realistic simulations and, on the other hand, are too much complicated and computationally demanding for their practical implementations. The details of the method are presented with few applications to standard test cases on Lennard-Jones models at various temperatures. In particular it is shown that this technique represents an ideal tool for ab initio molecular dynamics, when the Born-Oppenheimer energy surface is estimated by computationally demanding methods, such as, for instance, the quantum Monte Carlo stochastic approach.
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Acknowledgements
Computational resources were provided by AICS projects hp170308 and hp170328 and PRACE project PRA15 3936.
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Mazzola, G., Sorella, S. (2018). Accelerated Molecular Dynamics for Ab Initio Electronic Simulations. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling . Springer, Cham. https://doi.org/10.1007/978-3-319-42913-7_46-1
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DOI: https://doi.org/10.1007/978-3-319-42913-7_46-1
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Latest
Accelerated Molecular Dynamics for Ab Initio Electronic Simulations- Published:
- 19 April 2019
DOI: https://doi.org/10.1007/978-3-319-42913-7_46-2
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Accelerated Molecular Dynamics for Ab Initio Electronic Simulations- Published:
- 10 August 2018
DOI: https://doi.org/10.1007/978-3-319-42913-7_46-1