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arXiv · 1611.00605

Time- and memory-efficient representation of complex mesoscale potentials

Grigory Drozdov·Igor Ostanin·Ivan Oseledets
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Abstract

We apply the modern technique of approximation of multivariate functions - tensor train cross approximation - to the problem of the description of physical interactions between complex-shaped bodies in a context of computational nanomechanics. In this note we showcase one particular example - van der Waals interactions between two cylindrical bodies - relevant to modeling of carbon nanotube systems. The potential is viewed as a tensor (multidimensional table) which is represented in compact form with the help of tensor train decomposition. The described approach offers a universal solution for the description of van der Waals interactions between complex-shaped nanostructures and can be used within the framework of such systems of mesoscale modeling as recently emerged mesoscopic distinct element method (MDEM).

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Grigory Drozdov, Igor Ostanin, Ivan Oseledets. 2016-10-30. Time- and memory-efficient representation of complex mesoscale potentials. https://doi.org/10.1016/j.jcp.2017.04.056

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