Coarse-graining Langevin dynamics using reduced-order techniques

Lina Ma; Xiantao Li; Chun Liu

doi:10.1016/j.jcp.2018.11.035

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arXiv · 1802.10133

Coarse-graining Langevin dynamics using reduced-order techniques

Lina Ma·Xiantao Li·Chun Liu

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Abstract

This paper considers the reduction of the Langevin equation arising from bio-molecular models. To facilitate the construction and implementation of the reduced models, the problem is formulated as a reduced-order modeling problem. The reduced models can then be directly obtained from a Galerkin projection to appropriately defined Krylov subspaces. The equivalence to a moment-matching procedure, previously implemented in , 2), is proved. A particular emphasis is placed on the reduction of the stochastic noise, which is absent in many order-reduction problems. In particular, for order less than six we can show the reduced model obtained from the subspace projection automatically satisfies the fluctuation-dissipation theorem. Details for the implementations, including a bi-orthogonalization procedure and the minimization of the number of matrix multiplications, will be discussed as well.

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Lina Ma, Xiantao Li, Chun Liu. 2018-02-27. Coarse-graining Langevin dynamics using reduced-order techniques. https://doi.org/10.1016/j.jcp.2018.11.035

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