Overview
The data here is derived from two simulations of the charge density of a Uranium atom, one using non-relativistic calculations and the other using relativistic calculations.
One simulation is subtracted from the other to give the resulting data set. In the visualization, positive surfaces are red and negative surfaces are blue. The inner, fully opaque surfaces have high magnitude, and the outer, semi-transparent surfaces have low magnitude. Slices through the center of the data are also pasted onto the sides of the cube (representing the entire simulation space.
This visualization is useful in showing how different the simulated charge density is, depending on the accuracy of the calculations used. This can be very important when studying how different atoms bond, as the charge density determines where other atoms want to bond.
Overview
The data here is derived from two simulations of the charge density of a Uranium atom, one using non-relativistic calculations and the other using relativistic calculations.
One simulation is subtracted from the other to give the resulting data set. In the visualization, positive surfaces are red and negative surfaces are blue. The inner, fully opaque surfaces have high magnitude, and the outer, semi-transparent surfaces have low magnitude. Slices through the center of the data are also pasted onto the sides of the cube (representing the entire simulation space.
This visualization is useful in showing how different the simulated charge density is, depending on the accuracy of the calculations used. This can be very important when studying how different atoms bond, as the charge density determines where other atoms want to bond.
Project Team
David Borland
Jeff Tilson
