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39 records · Page 3

Matrix-free preconditioning for high-order H (curl) discretizations

The greater arithmetic intensity of high-order finite element discretizations makes them attractive for implementation on next-generation hardware, but assembly of high-order finite element operators as matrices is prohibitively expensive. As a result, the development of general algebraic solvers for such operators has been an open research challenge. Fast matrix-free application of high-order operators has received significant attention in the literature in the context of Poisson-type problems, but preconditioners and solvers for inverting more general operators are not very well-developed. In this paper, we consider the problem of preconditioning a definite Maxwell operator at high polynomial order without assembling a matrix. We show that given efficient preconditioners for high-order H 1 finite element problems on the same mesh, efficient H(curl) preconditioners can be constructed in an auxiliary space framework. We demonstrate the resulting preconditioners in a practical setting with tensor-product basis functions on an unstructured mesh of quadrilaterals. Overall, our approach uses a sparsified H 1 solver constructed on a low-order mesh of the nodal points of the underlying high-order space, and we show that the resulting H(curl) preconditioner is effective at very high polynomial orders for two-dimensional model problems with complicated geometry, varying piecewise constant coefficients, and curved elements. The resulting preconditioner scales with nearly optimal O(p d+1 ) floating point operation count and optimal O(p d ) memory transfer requirements, outperforming existing Maxwell preconditioners in the high-order regime.

97 MATHEMATICS AND COMPUTING↗

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗

Standalone Block Copolymer Nanoballoons: Decoupling Self-Assembly from Implementation in Nanomanufacturing

Here we report a facile method to produce isolatable hollow-core elastomeric vesicles, “nanoballoons”, prepared via block copolymer self-assembly in a polymer blend. Poly(isoprene-block-dimethylsiloxane) (PI-PDMS) diblock copolymers are blended with PDMS homopolymers (h-PDMS) as a “solvent” phase to template the self-assembly of PDMS-tethered vesicles with PI walls. The walls are subsequently crosslinked to yield mechanically stabilized elastomeric vesicles. The h-PDMS inner-core and matrix are separated from the vesicles by dialysis to yield the matrix-free nanoballoons. These objects, 0.3 – 1 μm in diameter, can be further reincorporated into a crosslinkable PDMS. Throughout the self-assembly, recovery, and reincorporation processes we apply several techniques including solvent dispersion/dynamic light scattering (DLS) measurements, transmission electron microscopy (TEM)/energy-dispersive X-ray spectroscopy (EDS), and small-angle X-ray scattering (SAXS) to provide a consilient body of evidence that the nanoballoon morphology is retained. Furthermore, this work presents advanced nanomanufacturing schema that illustrate the decoupling of the thermodynamic and dynamic factors that govern macromolecular self-assembly from the environment in which the self-assembled objects are deployed.

36 MATERIALS SCIENCE↗