Full QCD with the L\"uscher local bosonic action

We investigate L\"uscher's method of including dynamical Wilson fermions in a lattice simulation of QCD with two quark flavours. We measure the accuracy of the approximation by comparing it with Hybrid Monte Carlo results for gauge plaquette and Wilson loops. We also introduce an additional global Metropolis step in the update. We show that the complexity of L\"uscher's algorithm compares favourably with that of the Hybrid Monte Carlo.Comment: 21 pages Late

Algorithms in Lattice QCD

The enormous computing resources that large-scale simulations in Lattice QCD require will continue to test the limits of even the largest supercomputers into the foreseeable future. The efficiency of such simulations will therefore concern practitioners of lattice QCD for some time to come. I begin with an introduction to those aspects of lattice QCD essential to the remainder of the thesis, and follow with a description of the Wilson fermion matrix M, an object which is central to my theme. The principal bottleneck in Lattice QCD simulations is the solution of linear systems involving M, and this topic is treated in depth. I compare some of the more popular iterative methods, including Minimal Residual, Corij ugate Gradient on the Normal Equation, BI-Conjugate Gradient, QMR., BiCGSTAB and BiCGSTAB2, and then turn to a study of block algorithms, a special class of iterative solvers for systems with multiple right-hand sides. Included in this study are two block algorithms which had not previously been applied to lattice QCD. The next chapters are concerned with a generalised Hybrid Monte Carlo algorithm (OHM C) for QCD simulations involving dynamical quarks. I focus squarely on the efficient and robust implementation of GHMC, and describe some tricks to improve its performance. A limited set of results from HMC simulations at various parameter values is presented. A treatment of the non-hermitian Lanczos method and its application to the eigenvalue problem for M rounds off the theme of large-scale matrix computations

Improved integral equation methods for transient wave scattering.

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Real-Space Mesh Techniques in Density Functional Theory

This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling electrostatics and electronic structure methods is first discussed. Then the basic aspects of real-space representations are presented. Multigrid techniques for solving the discretized problems are covered; these numerical schemes allow for highly efficient solution of the grid-based equations. Applications to problems in electrostatics are discussed, in particular numerical solutions of Poisson and Poisson-Boltzmann equations. Next, methods for solving self-consistent eigenvalue problems in real space are presented; these techniques have been extensively applied to solutions of the Hartree-Fock and Kohn-Sham equations of electronic structure, and to eigenvalue problems arising in semiconductor and polymer physics. Finally, real-space methods have found recent application in computations of optical response and excited states in time-dependent density functional theory, and these computational developments are summarized. Multiscale solvers are competitive with the most efficient available plane-wave techniques in terms of the number of self-consistency steps required to reach the ground state, and they require less work in each self-consistency update on a uniform grid. Besides excellent efficiencies, the decided advantages of the real-space multiscale approach are 1) the near-locality of each function update, 2) the ability to handle global eigenfunction constraints and potential updates on coarse levels, and 3) the ability to incorporate adaptive local mesh refinements without loss of optimal multigrid efficiencies.Comment: 70 pages, 11 figures. To be published in Reviews of Modern Physic