Tutorial:Particle in an octopus
Octopus can actually run 2D systems where the shape of the simulation box is defined by what is white in an image file. Here is an example of a "particle in an octopus", in which we have a constant potential and an octopus-shaped quantum dot. To run it, you will need to have built the code with the optional library GDLIB.
= gs = yes = 2 % "null" | species_user_defined | potential_formula | "0" | valence | 1 % % "null" | 0 | 0 % = box_image = "gdlib.png" ff = 20 % 135 / ff | 95 / ff % = independent_particles = yes
Make this file available in the run directory: gdlib.png (also available in PREFIX
/share/octopus from your octopus installation)
You can obtain the wavefunction by adding this to the input file:
= wfs = plane_z
and rerunning. View it in
plot 'static/wf-st0001.z=0' u 1:2:3 linetype palette
splot 'static/wf-st0001.z=0' u 1:2:(0):($3*500) with pm3d
Where does the wavefunction localize, and why?
- See how the total energy scales with the size of the system (controlled by the ff parameter in the input file). How does it compare to the formula for a particle in a box?
- Look at the wavefunctions of the unoccupied states.
- Think of a serious application that would use the ability to define the simulation box by an image!