Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations

The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis (ALB) set to solve the Kohn-Sham equations of density functional theory (DFT) in a discontinuous Galerkin framework. The adaptive local basis is generated on-the-fly to capture the local material physics, and can systematically attain chemical accuracy with only a few tens of degrees of freedom per atom. A central issue for large-scale calculations, however, is the computation of the electron density (and subsequently, ground state properties) from the discretized Hamiltonian in an efficient and scalable manner. We show in this work how Chebyshev polynomial filtered subspace iteration (CheFSI) can be used to address this issue and push the envelope in large-scale materials simulations in a discontinuous Galerkin framework. We describe how the subspace filtering steps can be performed in an efficient and scalable manner using a two-dimensional parallelization scheme, thanks to the orthogonality of the DG basis set and block-sparse structure of the DG Hamiltonian matrix. The on-the-fly nature of the ALBs requires additional care in carrying out the subspace iterations. We demonstrate the parallel scalability of the DG-CheFSI approach in calculations of large-scale two-dimensional graphene sheets and bulk three-dimensional lithium-ion electrolyte systems. Employing 55,296 computational cores, the time per self-consistent field iteration for a sample of the bulk 3D electrolyte containing 8,586 atoms is 90 seconds, and the time for a graphene sheet containing 11,520 atoms is 75 seconds.Comment: Submitted to The Journal of Chemical Physic

Distributed-memory parallelization of an explicit time-domain volume integral equation solver on Blue Gene/P

Two distributed-memory schemes for efficiently parallelizing the explicit marching-on in-time based solution of the time domain volume integral equation on the IBM Blue Gene/P platform are presented. In the first scheme, each processor stores the time history of all source fields and only the computationally dominant step of the tested field computations is distributed among processors. This scheme requires all-to-all global communications to update the time history of the source fields from the tested fields. In the second scheme, the source fields as well as all steps of the tested field computations are distributed among processors. This scheme requires sequential global communications to update the time history of the distributed source fields from the tested fields. Numerical results demonstrate that both schemes scale well on the IBM Blue Gene/P platform and the memory efficient second scheme allows for the characterization of transient wave interactions on composite structures discretized using three million spatial elements without an acceleration algorithm

Design and Analysis of a Task-based Parallelization over a Runtime System of an Explicit Finite-Volume CFD Code with Adaptive Time Stepping

FLUSEPA (Registered trademark in France No. 134009261) is an advanced simulation tool which performs a large panel of aerodynamic studies. It is the unstructured finite-volume solver developed by Airbus Safran Launchers company to calculate compressible, multidimensional, unsteady, viscous and reactive flows around bodies in relative motion. The time integration in FLUSEPA is done using an explicit temporal adaptive method. The current production version of the code is based on MPI and OpenMP. This implementation leads to important synchronizations that must be reduced. To tackle this problem, we present the study of a task-based parallelization of the aerodynamic solver of FLUSEPA using the runtime system StarPU and combining up to three levels of parallelism. We validate our solution by the simulation (using a finite-volume mesh with 80 million cells) of a take-off blast wave propagation for Ariane 5 launcher.Comment: Accepted manuscript of a paper in Journal of Computational Scienc

Computing the eigenvalues of symmetric H2-matrices by slicing the spectrum

The computation of eigenvalues of large-scale matrices arising from finite element discretizations has gained significant interest in the last decade. Here we present a new algorithm based on slicing the spectrum that takes advantage of the rank structure of resolvent matrices in order to compute m eigenvalues of the generalized symmetric eigenvalue problem in $\mathcal{O}(n m \log^\alpha n)$ operations, where $\alpha>0$ is a small constant

Accurate and efficient algorithms for boundary element methods in electromagnetic scattering: a tribute to the work of F. Olyslager

Boundary element methods (BEMs) are an increasingly popular approach to model electromagnetic scattering both by perfect conductors and dielectric objects. Several mathematical, numerical, and computational techniques pullulated from the research into BEMs, enhancing its efficiency and applicability. In designing a viable implementation of the BEM, both theoretical and practical aspects need to be taken into account. Theoretical aspects include the choice of an integral equation for the sought after current densities on the geometry's boundaries and the choice of a discretization strategy (i.e. a finite element space) for this equation. Practical aspects include efficient algorithms to execute the multiplication of the system matrix by a test vector (such as a fast multipole method) and the parallelization of this multiplication algorithm that allows the distribution of the computation and communication requirements between multiple computational nodes. In honor of our former colleague and mentor, F. Olyslager, an overview of the BEMs for large and complex EM problems developed within the Electromagnetics Group at Ghent University is presented. Recent results that ramified from F. Olyslager's scientific endeavors are included in the survey