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Local Quantum-Like Updates in Classical Molecular Simulation Realized Within an Uncoupling-Coupling Approach

  • In this article a method to improve the precision of the classical molecular dynamics force field by solving an approximation problem with scattered quantum mechanical data is presented. This novel technique is based on two steps. In the first step a partition of unity scheme is used for partitioning the state space by meshfree basis functions. As a consequence the potential can be localized for each basis function. In a second step, for one state in each meshfree basis function, the precise QM-based charges are computed. These local QM-based charges are then used, to optimize the local potential function. The performance of this method is shown for the alanine tripeptide.

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Author:Konstantin FackeldeyORCiD, Alexander Bujotzek
Document Type:In Proceedings
Parent Title (English):Progress in Industrial Mathematics at ECMI 2012
First Page:309
Last Page:313
Series:Mathematics in Industry
Year of first publication:2014
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