@misc{LopezFernandezLubichSchaedle, author = {Lopez-Fernandez, Maria and Lubich, Christian and Sch{\"a}dle, Achim}, title = {Adaptive, Fast and Oblivious Convolution in Evolution Equations with Memory}, doi = {10.1137/060674168}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-9399}, number = {06-45}, abstract = {To approximate convolutions which occur in evolution equations with memory terms, a variable-stepsize algorithm is presented for which advancing \$N\$ steps requires only \$O(N\log N)\$ operations and \$O(\log N)\$ active memory, in place of \$O(N^2)\$ operations and \$O(N)\$ memory for a direct implementation. A basic feature of the fast algorithm is the reduction, via contour integral representations, to differential equations which are solved numerically with adaptive step sizes. Rather than the kernel itself, its Laplace transform is used in the algorithm. The algorithm is illustrated on three examples: a blow-up example originating from a Schr{\"o}dinger equation with concentrated nonlinearity, chemical reactions with inhibited diffusion, and viscoelasticity with a fractional order constitutive law.}, language = {en} } @misc{HorenkoWeiser, author = {Horenko, Illia and Weiser, Martin}, title = {Adaptive Integration of Multidimensional Molecular Dynamics with Quantum Initial Conditions}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-6967}, number = {02-29}, abstract = {The paper presents a particle method framework for resolving molecular dynamics. Error estimators for both the temporal and spatial discretization are advocated and facilitate a fully adaptive propagation. For time integration, the implicit trapezoidal rule is employed, where an explicit predictor enables large time steps. The framework is developed and exemplified in the context of the classical Liouville equation, where Gaussian phase-space packets are used as particles. Simplified variants are discussed shortly, which should prove to be easily implementable in common molecular dynamics codes. A concept is illustrated by numerical examples for one-dimensional dynamics in double well potential.}, language = {en} } @misc{SchneiderBottaGeratzetal., author = {Schneider, Thomas and Botta, Nicola and Geratz, Karl Josef and Klein, Rupert}, title = {Extension of finite volume compressible flow solvers to multi-dimensional, variable density zero Mach number flow}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-3749}, number = {SC-98-31}, abstract = {When attempting to compute unsteady, variable density flows at very small or zero Mach number using a standard finite volume compressible flow solver one faces at least the following difficulties: (i) Spatial pressure variations vanish as the Mach number \$M \rightarrow 0\$, but they do affect the velocity field at leading order; (ii) the resulting spatial homogeneity of the leading order pressure implies an elliptic divergence constraint for the energy flux; (iii) violation of this constraint would crucially affect the transport of mass, thereby disabling a code to properly advect even a constant density distribution. A previous companion paper derived the above observations from a single time - multiple length scale asymptotic analysis for \$M \ll 1\$, applied to the conservation form of the governing equations and assuming an ideal gas with constant specific heats. The paper then restricted to weakly compressible one-dimensional flows and introduced a semi-implicit extension of a compressible flow solver, designed to handle the interaction of long wavelength acoustics with small scale, large amplitude density fluctuations. In the present paper we concentrate on the limit of zero Mach number for multi-dimensional, variable density flows. The construction of numerical fluxes for all conserved quantities involves: An explicit upwind step (1) yielding predictions for the nonlinear convective flux components. This procedure still neglects the influence of pressure gradients on the convective fluxes during the time step. Suitable corrections are applied in step (2), which guarantees compliance of the convective fluxes with the divergence constraint. This step requires the solution of a Poisson-type equation to obtain the relevant pressure gradients. Step (3), which requires the solution of a second Poisson-type equation, yields the yet unknown (non-convective) pressure contribution to the total flux of momentum. The final, cell centered velocity field exactly satisfies a discrete divergence constraint consistent with the asymptotic limit. Notice that step (1) can be done by any standard finite volume compressible flow solver and that the input to steps (2) and (3) involves solely the fluxes from step (1), but is independent on how these were obtained. Thus, we claim that our approach allows any such solver to be extended to simulate incompressible flows. Extensions to the weakly compressible regime \$0 < M \ll 1\$, reactive flows and more complex equations of state will be addressed in follow-up publications.}, language = {en} }