Overview

Ab initio based simulations packages, such as S/PHI/nX, generate huge amounts of data during their calculations. Undoubtedly, interactive 3D visualization is required to comprehend the computed data. Due to the multi scale approach of S/PHI/nX a problem in visualization emerges: Multi scale simulations require multi scale visualization. In atomic scale DFT describes fairly small atomic structures while creating huge wave functions as well as various scalar and vector fields. On the other hand employing empirical potentials can treat easily up to 1.000.000 atoms on which molecular dynamics calculations can be performed. On the mesoscopic scale one faces huge multidimensional vector and tensor fields, which have to be rendered. Since there is no cross-platform visualization package available which is able to cope with our requirements we develop a new modular multi scale visualization framework called PHInaX. Since PHInaX is based on the S/PHI/nX libraries the entire functionality and flexibility of S/PHI/nX is reflected in PHInaX. We introduce various new techniques that make PHInaX a perfect tool to visualize solids: (a) The underlying periodicity of crystals is implemented directly within the render pipeline. Periodic views, important for solid-state theoreticians, do not require additional memory or performance. (b) By supporting state-of-the-art graphic card extensions we are able to visualize interactively up to 1.000.000 atoms, which coincides with structures calculated with empirical potentials. (c) Diffuse volume rendering based on particle system techniques have been implemented in order to render electronic charge densities and potentials computed from DFT calculations. Currently we focus on two major extensions to PHInaX, the setup of a full-feature workbench including job submission and data retrieval and implementation of virtual reality functionality. This project aims for developing a new framework covering planning of jobs, job submission, data retrieval, and complete analysis including data visualization as well as a secure data exchange between research groups.