Browsing by Author "linares, mathieu"

Now showing 1 - 2 of 2
  • Thumbnail Image
    Item
    Visual Analysis of Charge Flow Networks for Complex Morphologies
    (The Eurographics Association and John Wiley & Sons Ltd., 2019) Kottravel, Sathish; Falk, Martin; Bin Masood, Talha; linares, mathieu; Hotz, Ingrid; Gleicher, Michael and Viola, Ivan and Leitte, Heike
    In the field of organic electronics, understanding complex material morphologies and their role in efficient charge transport in solar cells is extremely important. Related processes are studied using the Ising model and Kinetic Monte Carlo simulations resulting in large ensembles of stochastic trajectories. Naive visualization of these trajectories, individually or as a whole, does not lead to new knowledge discovery through exploration. In this paper, we present novel visualization and exploration methods to analyze this complex dynamic data, which provide succinct and meaningful abstractions leading to scientific insights. We propose a morphology abstraction yielding a network composed of material pockets and the interfaces, which serves as backbone for the visualization of the charge diffusion. The trajectory network is created using a novel way of implicitly attracting the trajectories to the skeleton of the morphology relying on a relaxation process. Each individual trajectory is then represented as a connected sequence of nodes in the skeleton. The final network summarizes all of these sequences in a single aggregated network. We apply our method to three different morphologies and demonstrate its suitability for exploring this kind of data.
  • Thumbnail Image
    Item
    Visual Analysis of Electronic Densities and Transitions in Molecules
    (The Eurographics Association and John Wiley & Sons Ltd., 2021) Masood, Talha Bin; Thygesen, Signe Sidwall; Linares, Mathieu; Abrikosov, Alexei I.; Natarajan, Vijay; Hotz, Ingrid; Borgo, Rita and Marai, G. Elisabeta and Landesberger, Tatiana von
    The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed analysis requires a breakdown of these processes into components that can be interpreted via characteristic chemical properties. We approach these tasks by providing a detailed analysis of the electron density field. This entails methods to quantify and visualize electron localization and transfer from molecular subgroups combining spatial and abstract representations. The core of our method uses geometric segmentation of the electronic density field coupled with a graph-theoretic formulation of charge transfer between molecular subgroups. The design of the methods has been guided by the goal of providing a generic and objective analysis following fundamental concepts. We illustrate the proposed approach using several case studies involving the study of electronic transitions in different molecular systems.