Quantum Mechanics with Trajectories: Quantum Trajectories and Adaptive Grids

Although the foundations of the hydrodynamical formulation of quantum mechanics were laid over 50 years ago, it has only been within the past few years that viable computational implementations have been developed. One approach to solving the hydrodynamic equations uses quantum trajectories as the computational tool. The trajectory equations of motion are described and methods for implementation are discussed, including fitting of the fields to gaussian clusters.Comment: Prepared for CiSE, Computing in Science and Engineering IEEE/AIP special issue on computational chemistr

Numerical simulation of conservation laws with moving grid nodes: Application to tsunami wave modelling

In the present article we describe a few simple and efficient finite volume type schemes on moving grids in one spatial dimension combined with appropriate predictor-corrector method to achieve higher resolution. The underlying finite volume scheme is conservative and it is accurate up to the second order in space. The main novelty consists in the motion of the grid. This new dynamic aspect can be used to resolve better the areas with large solution gradients or any other special features. No interpolation procedure is employed, thus unnecessary solution smearing is avoided, and therefore, our method enjoys excellent conservation properties. The resulting grid is completely redistributed according the choice of the so-called monitor function. Several more or less universal choices of the monitor function are provided. Finally, the performance of the proposed algorithm is illustrated on several examples stemming from the simple linear advection to the simulation of complex shallow water waves. The exact well-balanced property is proven. We believe that the techniques described in our paper can be beneficially used to model tsunami wave propagation and run-up.Comment: 46 pages, 7 figures, 7 tables, 94 references. Accepted to Geosciences. Other author's papers can be downloaded at http://www.denys-dutykh.com

Fast three dimensional r-adaptive mesh redistribution

This paper describes a fast and reliable method for redistributing a computational mesh in three dimensions which can generate a complex three dimensional mesh without any problems due to mesh tangling. The method relies on a three dimensional implementation of the parabolic Monge–Ampère (PMA) technique, for finding an optimally transported mesh. The method for implementing PMA is described in detail and applied to both static and dynamic mesh redistribution problems, studying both the convergence and the computational cost of the algorithm. The algorithm is applied to a series of problems of increasing complexity. In particular very regular meshes are generated to resolve real meteorological features (derived from a weather forecasting model covering the UK area) in grids with over 2×107 degrees of freedom. The PMA method computes these grids in times commensurate with those required for operational weather forecasting

A computational method for the coupled solution of reaction–diffusion equations on evolving domains and manifolds: application to a model of cell migration and chemotaxis

In this paper, we devise a moving mesh finite element method for the approximate solution of coupled bulk–surface reaction–diffusion equations on an evolving two dimensional domain. Fundamental to the success of the method is the robust generation of bulk and surface meshes. For this purpose, we use a novel moving mesh partial differential equation (MMPDE) approach. The developed method is applied to model problems with known analytical solutions; these experiments indicate second-order spatial and temporal accuracy. Coupled bulk–surface problems occur frequently in many areas; in particular, in the modelling of eukaryotic cell migration and chemotaxis. We apply the method to a model of the two-way interaction of a migrating cell in a chemotactic field, where the bulk region corresponds to the extracellular region and the surface to the cell membrane