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Theory of Wavelet-Based Coarse-Graining Hierarchies for Molecular Dynamics

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Technical Report,01 Oct 2013,30 Sep 2016

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US Army Research Laboratory Aberdeen Proving Ground United States

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We present a multiresolution approach to compressing the degrees of freedom DoFs and potentials associated with molecular dynamics MD. We suggest a systematic way to accelerate large-scale MD with more than 2 levels of coarse-graining, particularly for simulation of polymeric materials. We derive explicit models for linear polymers and iterative methods to compute large-scale wavelet decompositions from fragment solutions. This approach does not require explicit preparation of atomistic-to-coarse-grained CG mappings, but instead uses diffusion wavelets for graph Laplacians to develop system-specific mappings. Our methodology leads to a hierarchy of system-specific CG DoFs that provide a conceptually clear and rigorous framework for modeling chemical systems at relevant model scales. The approach is capable of automatically generating as many CG model scales as necessary, that is, to go beyond the 2 scales in conventional CG strategies. Furthermore, the wavelet-based CG models explicitly link time and length scales. Finally, a straightforward method to introduce omitted DoFs is presented, which plays a major role in maintaining model fidelity in long-time simulations and capturing emergent behaviors.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

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