Academy of Mathematics and Systems Science, CAS
Colloquia & Seminars

Speaker:	徐振礼教授，上海交通大学
Inviter:	张硕
Title:	Harmonic surface mapping algorithm for fast electrostatic sums
Time & Venue:	2019.1.4 15:00-16:00 Z311
Abstract:	The fast and accurate evaluation of electrostatic interactions for particle systems at microscale has been one of the core topics for molecular simulations. We present a harmonic surface mapping algorithm (HSMA) for fast electrostatic sums of finite sources and infinite image sources. Compared to the popular PME method, this algorithm is be useful for more general boundary conditions rather than periodic boundary, and it is much easier for parallelization. The HSMA uses the property that the induced potential due to infinite images is harmonic and can be expanded into a harmonic series. The analytical harmonic series is mapped into a boundary integral over a surface containing the simulation box, which is approximated by a particle system composed of the point sources and a finite number of point image charges, and thus can be efficiently calculated by FMM or the GPU calculations. The performance of the algorithm is shown by numerical examples. The algorithm as a fast Poisson solver is also discussed.