The δ-thermostat: Selective normal-modes excitation by colored-noise Langevin dynamics

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Abstract

Recently, the authors introduced a comprehensive framework to use a custom-tailored Langevin equation with correlated-noise in the context of molecular-dynamics simulations. Here it is established how such a framework can be used to selectively excite normal modes whose frequency falls within a prescribed, narrow range. Possible application of this technique to the diagonalization of large matrices is also discussed. © 2010 Published by Elsevier Ltd.

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Ceriotti, M., & Parrinello, M. (2010). The δ-thermostat: Selective normal-modes excitation by colored-noise Langevin dynamics. In Procedia Computer Science (Vol. 1, pp. 1607–1614). Elsevier B.V. https://doi.org/10.1016/j.procs.2010.04.180

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