Self-Consistent Atomic Orbital Computation and Visualization

This is a project done during JSC - Guest Student Programme 2013 by Qian Zhang under supervision of Prof. Dr. Erik Koch.

The study of atomic orbitals plays an important role for understanding the intrinsic properties of atoms. In this report, we first discuss how to compute atomic orbitals for a one-electron system numerically. Then we generalize the problem to many-electron systems to obtain solutions in the self-consistent field approximation. In the end, we implement Monte-Carlo sampling to visualize the computed orbitals in three-dimensional space.

4s orbital 4p orbital 4d orbital 5f orbital

Presentation and Report
{ "rMinZ":0.0001, "rMax":50.0, "dx":0.002, "Rcw":300, "Rch":350, "rhocw":200, "rhoch":172, "Zeffcw":200, "Zeffch":172, "bkgdColor":[1,1,1], "gridColor":[0.8,0.8,0.8], "glcw":500, "glch":350 }

Qian Zhang