Interactive visualization of quantum-chemistry data

Abstract

Simulation and computation in chemistry studies have improved as computational power has increased over recent decades. Many types of chemistry simulation results are available, from atomic level bonding to volumetric representations of electron density. However, tools for the visualization of the results from quantum-chemistry computations are still limited to showing atomic bonds and isosurfaces or isocontours corresponding to certain isovalues. In this work, we study the volumetric representations of the results from quantum-chemistry computations, and evaluate and visualize the representations directly on a modern graphics processing unit without resampling the result in grid structures. Our visualization tool handles the direct evaluation of the approximated wavefunctions described as a combination of Gaussian-like primitive basis functions. For visualizations, we use a slice-based volume-rendering technique with a two-dimensional transfer function, volume clipping and illustrative rendering in order to reveal and enhance the quantum-chemistry structure. Since there is no need to resample the volume from the functional representations for the volume rendering, two issues, data transfer and resampling resolution, can be ignored; therefore, it is possible to explore interactively a large amount of different information in the computation results.