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 multi...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.展开更多
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).
文摘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.
