Electronic charge density analysis and visualization
Title: Electronic charge density analysis and visualization
DNr: NAISS 2023/22-126
Project Type: NAISS Small Compute
Principal Investigator: Alexei Abrikossov <alexei.abrikossov@gmail.com>
Affiliation: Linköpings universitet
Duration: 2023-03-01 – 2024-03-01
Classification: 10304


The search for novel materials involves large-scale simulations and experiments to discover possible new material configuration. To fully leverage the potential of the resulting data advanced analysis methods are essential. This comprises the exploration of the physical properties of the selected material in detail but also to use the gained knowledge to further improve the exploration of the large parameter space of the simulations. The project focuses on utilizing topological data analysis of electronic charge density to determine the multipole of indiviual atoms as well as the bond types between atoms in molecular and crystal systems. The goal of the project is to develop a methodoly to aid in material research to this goal we are developing a software Inviwo that can partition the electronic charge density between atoms, analyse and visualize these partitions. In addition the project will expand to create a database of molecular dynamics trajectories to be used in molecular visualizations for public outreach.