Object-oriented construction of a multigrid electronic-structure code with Fortran 90

We describe the object-oriented implementation of a higher-order finite-difference density-functional code in Fortran 90. Object-oriented models of grid and related objects are constructed and employed for the implementation of an efficient one-way multigrid method we have recently proposed for the density-functional electronic-structure calculations. Detailed analysis of performance and strategy of the one-way multigrid scheme will be presented.Comment: 24 pages, 6 figures, to appear in Comput. Phys. Com

Boundary Treatment and Multigrid Preconditioning for Semi-Lagrangian Schemes Applied to Hamilton-Jacobi-Bellman Equations

We analyse two practical aspects that arise in the numerical solution of Hamilton-Jacobi-Bellman (HJB) equations by a particular class of monotone approximation schemes known as semi-Lagrangian schemes. These schemes make use of a wide stencil to achieve convergence and result in discretization matrices that are less sparse and less local than those coming from standard finite difference schemes. This leads to computational difficulties not encountered there. In particular, we consider the overstepping of the domain boundary and analyse the accuracy and stability of stencil truncation. This truncation imposes a stricter CFL condition for explicit schemes in the vicinity of boundaries than in the interior, such that implicit schemes become attractive. We then study the use of geometric, algebraic and aggregation-based multigrid preconditioners to solve the resulting discretised systems from implicit time stepping schemes efficiently. Finally, we illustrate the performance of these techniques numerically for benchmark test cases from the literature

Multigrid optimization for space-time discontinuous Galerkin discretizations of advection dominated flows

The goal of this research is to optimize multigrid methods for higher order accurate space-time discontinuous Galerkin discretizations. The main analysis tool is discrete Fourier analysis of two- and three-level multigrid algorithms. This gives the spectral radius of the error transformation operator which predicts the asymptotic rate of convergence of the multigrid algorithm. In the optimization process we therefore choose to minimize the spectral radius of the error transformation operator. We specifically consider optimizing h-multigrid methods with explicit Runge-Kutta type smoothers for second and third order accurate space-time discontinuous Galerkin finite element discretizations of the 2D advection-diffusion equation. The optimized schemes are compared with current h-multigrid techniques employing Runge-Kutta type smoothers. Also, the efficiency of h-, p- and hp-multigrid methods for solving the Euler equations of gas dynamics with a higher order accurate space-time DG method is investigated

A dispersion minimizing scheme for the 3-D Helmholtz equation based on ray theory

We develop a new dispersion minimizing compact finite difference scheme for the Helmholtz equation in 2 and 3 dimensions. The scheme is based on a newly developed ray theory for difference equations. A discrete Helmholtz operator and a discrete operator to be applied to the source and the wavefields are constructed. Their coefficients are piecewise polynomial functions of $hk$, chosen such that phase and amplitude errors are minimal. The phase errors of the scheme are very small, approximately as small as those of the 2-D quasi-stabilized FEM method and substantially smaller than those of alternatives in 3-D, assuming the same number of gridpoints per wavelength is used. In numerical experiments, accurate solutions are obtained in constant and smoothly varying media using meshes with only five to six points per wavelength and wave propagation over hundreds of wavelengths. When used as a coarse level discretization in a multigrid method the scheme can even be used with downto three points per wavelength. Tests on 3-D examples with up to $10^8$ degrees of freedom show that with a recently developed hybrid solver, the use of coarser meshes can lead to corresponding savings in computation time, resulting in good simulation times compared to the literature.Comment: 33 pages, 12 figures, 6 table

One-way multigrid method in electronic structure calculations

We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are performed on several different levels of grids starting from the coarsest grid, with wave functions transferred to each finer level. The only changes compared to a single grid calculation are interpolation and orthonormalization steps outside the original total energy calculation and required only for transferring between grids. This feature results in a minimal amount of code change, and enables us to employ a sophisticated interpolation method and noninteger ratio of grid spacings. Calculations employing a preconditioned conjugate gradient method are presented for two examples, a quantum dot and a charged molecular system. Use of three grid levels with grid spacings 2h, 1.5h, and h decreases the computer time by about a factor of 5 compared to single level calculations.Comment: 10 pages, 2 figures, to appear in Phys. Rev. B, Rapid Communication