Linear scaling Coulomb interaction in the multiwavelet basis,a parallel implementation  

作　　者：Stig Rune Jensen Jonas Jusélius Antoine Durdek Tor Fl˚a Peter Wind Luca Frediani 

机构地区：[1]Department of Physics and Technology Centre for Theoretical and Computational Chemistry UiT,The Arctic University of Norway N-9037 Tromsø,Norway [2]High Performance Computing Group Centre for Theoretical and Computational Chemistry UiT,The Arctic University of Norway N-9037 Tromsø,Norway [3]Department of Mathematics and Statistics Centre for Theoretical and Computational Chemistry UiT,The Arctic University of Norway N-9037 Tromsø,Norway [4]Department of Chemistry Centre for Theoretical and Computational Chemistry UiT,The Arctic University of Norway N-9037 Tromsø,Norway

出　　处：《International Journal of Modeling, Simulation, and Scientific Computing》2014年第S01期28-50,共23页建模、仿真和科学计算国际期刊（英文）

基　　金：supported by the Research Council of Norway through a Cen-tre of Excellence Grant(Grant No.179568/V30);from the Norwegian Super-computing Program(NOTUR)through a grant of computer time(Grant No.NN4654K).

摘　　要：We present a parallel and linear scaling implementation of the calculation of the electrostatic potential arising from an arbitrary charge distribution.Our approach is making use of the multi-resolution basis of multiwavelets.The potential is obtained as the direct solution of the Poisson equation in its Green’s function integral form.In the multiwavelet basis,the formally non local integral operator decays rapidly to negligible values away from the main diagonal,yielding an effectively banded structure where the bandwidth is only dictated by the requested accuracy.This sparse operator structure has been exploited to achieve linear scaling and parallel algorithms.Parallelization has been achieved both through the shared memory(OpenMP)and the message passing interface(MPI)paradigm.Our implementation has been tested by computing the electrostatic potential of the electronic density of long-chain alkanes and diamond fragments showing(sub)linear scaling with the system size and efficent parallelization.

关 键 词：MULTIWAVELETS electrostatic potentials Poisson equation integral operators linear scaling parallel implementation 

分 类 号：O17[理学—数学]