Mesh-free hierarchical clustering methods for fast evaluation of electrostatic interactions of point multipoles

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 and forces of different sets of interacting point multipoles with different densities. The methods achieve high accuracy and speedup of more than an order of magnitude over direct sum calculations and scale well in parallel.