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Mesh-free hierarchical clustering methods for fast evaluation of electrostatic interactions of point multipoles
2017
Journal of Chemical Physics
Electrostatic interactions involving point multipoles are being increasingly implemented to achieve higher accuracy in molecular simulations. A major drawback of multipolar electrostatics is the increased computational cost. Here we develop and compare two Cartesian tree algorithms which employ Taylor approximations and hierarchical clustering to speed up the evaluation of point multipole interactions. We present results from applying the algorithms to compute the free space Coulomb potential
doi:10.1063/1.4990552
pmid:29096477
fatcat:cbvl4ldq4zdfrcshqgxh67znly