Optimized Schwarz Methods for Maxwell equations

Over the last two decades, classical Schwarz methods have been extended to systems of hyperbolic partial differential equations, and it was observed that the classical Schwarz method can be convergent even without overlap in certain cases. This is in strong contrast to the behavior of classical Schwarz methods applied to elliptic problems, for which overlap is essential for convergence. Over the last decade, optimized Schwarz methods have been developed for elliptic partial differential equations. These methods use more effective transmission conditions between subdomains, and are also convergent without overlap for elliptic problems. We show here why the classical Schwarz method applied to the hyperbolic problem converges without overlap for Maxwell's equations. The reason is that the method is equivalent to a simple optimized Schwarz method for an equivalent elliptic problem. Using this link, we show how to develop more efficient Schwarz methods than the classical ones for the Maxwell's equations. We illustrate our findings with numerical results

Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in hypre and PETSc

We describe our software package Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) publicly released recently. BLOPEX is available as a stand-alone serial library, as an external package to PETSc (``Portable, Extensible Toolkit for Scientific Computation'', a general purpose suite of tools for the scalable solution of partial differential equations and related problems developed by Argonne National Laboratory), and is also built into {\it hypre} (``High Performance Preconditioners'', scalable linear solvers package developed by Lawrence Livermore National Laboratory). The present BLOPEX release includes only one solver--the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) method for symmetric eigenvalue problems. {\it hypre} provides users with advanced high-quality parallel preconditioners for linear systems, in particular, with domain decomposition and multigrid preconditioners. With BLOPEX, the same preconditioners can now be efficiently used for symmetric eigenvalue problems. PETSc facilitates the integration of independently developed application modules with strict attention to component interoperability, and makes BLOPEX extremely easy to compile and use with preconditioners that are available via PETSc. We present the LOBPCG algorithm in BLOPEX for {\it hypre} and PETSc. We demonstrate numerically the scalability of BLOPEX by testing it on a number of distributed and shared memory parallel systems, including a Beowulf system, SUN Fire 880, an AMD dual-core Opteron workstation, and IBM BlueGene/L supercomputer, using PETSc domain decomposition and {\it hypre} multigrid preconditioning. We test BLOPEX on a model problem, the standard 7-point finite-difference approximation of the 3-D Laplacian, with the problem size in the range $10^5-10^8$.Comment: Submitted to SIAM Journal on Scientific Computin

JDFTx: software for joint density-functional theory

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs. This code hosts the development of joint density-functional theory (JDFT) that combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.Comment: 9 pages, 3 figures, 2 code listing

Cross-Points in Domain Decomposition Methods with a Finite Element Discretization

Non-overlapping domain decomposition methods necessarily have to exchange Dirichlet and Neumann traces at interfaces in order to be able to converge to the underlying mono-domain solution. Well known such non-overlapping methods are the Dirichlet-Neumann method, the FETI and Neumann-Neumann methods, and optimized Schwarz methods. For all these methods, cross-points in the domain decomposition configuration where more than two subdomains meet do not pose any problem at the continuous level, but care must be taken when the methods are discretized. We show in this paper two possible approaches for the consistent discretization of Neumann conditions at cross-points in a Finite Element setting