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 

作者机构：Department of Physics and Technology Centre for Theoretical and Computational Chemistry UiTThe Arctic University of Norway N-9037 TromsøNorway High Performance Computing Group Centre for Theoretical and Computational Chemistry UiTThe Arctic University of Norway N-9037 TromsøNorway Department of Mathematics and Statistics Centre for Theoretical and Computational Chemistry UiTThe Arctic University of Norway N-9037 TromsøNorway Department of Chemistry Centre for Theoretical and Computational Chemistry UiTThe Arctic University of Norway N-9037 TromsøNorway 

出 版 物：《International Journal of Modeling, Simulation, and Scientific Computing》 (建模、仿真和科学计算国际期刊（英文）)

年 卷 期：2014年第5卷第S01期

页      面：28-50页

学科分类：07[理学] 0701[理学-数学] 070101[理学-基础数学] 

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) 

主　　题：Multiwavelets electrostatic potentials Poisson equation integral operators linear scaling parallel implementation 

摘      要：We present a parallel and linear scaling implementation of the calculation of the electrostatic potential arising from an arbitrary charge *** approach is making use of the multi-resolution basis of *** potential is obtained as the direct solution of the Poisson equation in its Green’s function integral *** 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 *** sparse operator structure has been exploited to achieve linear scaling and parallel *** has been achieved both through the shared memory(OpenMP)and the message passing interface(MPI)*** 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.