Computer Codes - LAMMPS-RBE: Random batch Ewald is a fast algorithm for electrostatic interactions in molecular dynamics simulations. A brief introduction of this algorithm can be found at link. The CPU version of the package is now available for tests at the πcluster. - HSMA3D and HSMA2D: Harmonic surface mapping algorithm for electrostatic interaction in MD simulations of particle systems of 3D periodicity (HSMA3D) or doubly periodic slit with dielectric interfaces along one direction (HSMA2D). - HybridMD: MD package for simulating nanoparticle self-assembly. It is based on a novel hybrid ICM/moment method for fast and accurate calculation of the Poisson’s equation with closely-packed dielectric spheres and ions. - VPMR: Matlab code for SOE and SOG approximations using de la Vallée-Poussin sums – based model reduction.

Links: SJTU: Map, Math, INS, Zhiyuan, Phys, Library, Home Institutions: IMA, IPAM, ICERM, ICMSEC, BICMR Preprints: SoftMatter, CompPhys, ChemPhys, NumAnal Journals: SIAM, APS, AnnualReviews, NewScientist, MathCulture, SciAmerican, Other Journals

Methods in molecular dynamics and Monte Carlo simulations

Numerical methods for partial differential equations

Modeling and computation for many-body systems

Fast algorithms for large-scale scientific computing