Interactive Notebooks: Quantum Mechanics and Computational Materials Science
Tutorials in quantum mechanics and computational materials science, ported from the OSSCAR Jupyter notebooks to static web pages. Teachers can use them to demonstrate concepts in the classroom; students can use them for self-learning. Everything runs in your browser: no Python kernel or server is needed.
Section 1: Quantum Mechanics
Numerical solutions of the one-dimensional Schrödinger equation.
| Name | Description | Theory |
|---|---|---|
| One Quantum Well | The solution for 1 quantum well | Theory |
| Two Quantum Wells | The solution for 2 quantum wells | Theory |
| Asymmetric Well | Avoided crossing in an asymmetric well | Theory |
| Shooting Method | Shooting method with the Numerov algorithm | Theory |
| SOFT | Split-operator Fourier transform method | Theory |
| MSOFT | Multiple split-operator Fourier transform method | Theory |
Section 2: Band Theory of Crystals
| Name | Description | Theory |
|---|---|---|
| FFT and Plane Waves | Fourier transforms and plane-wave expansions | Theory |
| Free Electron | Free-electron bands in a periodic lattice | Theory |
| Density of States | Density of states (DOS) | Theory |
| Pseudopotentials | Norm-conserving pseudopotentials | Theory |
| Brillouin Zone | The Brillouin zone of Bravais lattices | Theory |
| BCC and FCC | Real and reciprocal lattices of bcc and fcc | Theory |
Section 3: Molecule and Lattice Vibrations
| Name | Description | Theory |
|---|---|---|
| Phonons 1D | Lattice vibrations of a one-dimensional chain | Theory |
| Phonons 2D | Lattice vibrations of two-dimensional lattices | Theory |
| Molecular Vibrations | Introduction to molecular vibrations | Theory |
Section 4: Molecular Dynamics
| Name | Description | Theory |
|---|---|---|
| Verlet Integration | Verlet integration of the equations of motion | Theory |
Section 5: Statistical Mechanics
| Name | Description | Theory |
|---|---|---|
| Monte Carlo Integration | Estimating π by Monte Carlo integration | Theory |
| Metropolis Monte Carlo | Metropolis–Hastings Monte Carlo | Theory |
| Ising Model | The 2D Ising model | Theory |
| Diffusion 2D | Random walks and diffusion in two dimensions | Theory |
About
The original notebooks were written by the OSSCAR team; each page lists its authors. They are released under the MIT licence, © 2019–2022 École Polytechnique Fédérale de Lausanne (THEOS and NCCR MARVEL).