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Computational physics Visualizing electronic density of atoms and molecules with AViz
 

Summary: Computational physics
Visualizing electronic density of atoms and molecules with AViz
Joey Fox,1, Or Cohen,2, Eduardo Warszawski,2, and Joan Adler2,
1Queens University, Canada
2Technion
The three-dimensional nature of the electronic wavefunctions of the hydrogen atom for
different states is subtle and almost impossible to comprehend from a two dimensional
drawing. Using an "off label" implementation of the the AViz atomistic visualization pack-
age we have created three dimensional visualizations showing clearly the geometry of dif-
ferent states.
Dots with densities corresponding to the electronic probability density and color coding
to emphasise more dense regions as well as slicing and rotation to aid depth perception.
For the hydrogen atom, the densities can be calculated from the analytic solution. For
other cases numerical solution of the Schroedinger equation is needed, nevertheless, this
approach has been extended to more complex systems. Density Functional Theory was ap-
plied to lithium atoms as well as to hydrogen, methane and ethylene molecules. Further
directions such as observing the difference between sp2 and sp3 states in carbon are also
being explored on the way to visualizing the electron densities of carbon atoms in a lattice.
This approach has applications to both Physics Education (modern physics and quantum
mechanics courses) and to research. Links to the visualizations can be found at

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collections: Physics