Comment about the use of Monte-Carlo methodology for the representation of atomic electronic densities
@article{Hoarau2016CommentAT, title={Comment about the use of Monte-Carlo methodology for the representation of atomic electronic densities}, author={Jean Hoarau and Jean Claude Rayez}, journal={European Journal of Physics}, year={2016}, volume={37} }
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of MC methodology. It can be very useful for students and for teachers.
6 References
Monte Carlo Simulation of Simple Molecules
- Physics
- 2011
We show how a Monte Carlo procedure (based on random numbers) can generate a large sample of electron locations in any simple molecule. Based on this sampling, we can accurately estimate the…
Interactive Web-Based Pointillist Visualization of Hydrogenic Orbitals Using Jmol.
- Physics
- 2013
A Monte Carlo method is used to generate interactive pointillist displays of electron density in hydrogenic orbitals. The Web applet incorporating Jmol viewer allows for clear and accurate…
Monte Carlo simulation of simple molecules Mathematica
Quantum Chemistry 14th edn
- 1967
Self-consistent atomic orbital computation and visualisation
- 2013