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quantum-mechanics's Introduction

Interactive Notebooks: Quantum Mechanics and Computational Materials Science

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Introduction: This is a repository for tutorials in quantum mechanics and computational materials science. Jupyter notebooks are converted into interactive web applications. Professors can use them to demonstrate knowledge in the classroom. Students can also use them for self-learning.

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  • Try on Materials Cloud (fast, a few seconds to load) Materials Cloud Tool osscar-qmcourse

  • Try on BinderHub (can take > 1 minute to load) badge

Content

Section 1: Quantum Mechanics

Here are the tutorials to demonstrate numerical solution for 1D Schrödinger equation.

Name Description Notebook links Binder Materials Cloud
One Quantum Well The solution for 1 quantum well One Quantum Well Binder Materials Cloud Tool osscar-qmcourse
Two Quantum Wells The solution for 2 quantum wells Two Quantum Wells Binder Materials Cloud Tool osscar-qmcourse
Asymmetric Well Avoided crossing in an asymmetric well Asymmetric Well Binder Materials Cloud Tool osscar-qmcourse
Shooting method Shooting method with Numerov algorithm Shooting method Binder Materials Cloud Tool osscar-qmcourse
SOFT Split operator Fourier transform method SOFT Binder Materials Cloud Tool osscar-qmcourse
MSOFT Multiple Split operator Fourier transform method SOFT Binder Materials Cloud Tool osscar-qmcourse

Section 2: Band Theory of Crystals

Here are the tutorials to demonstrate the band theory of crystal systems.

Name Description Notebook links Binder Materials Cloud
FFT and Planewaves Fourier Transforms and Plane-Wave Expansions FFT and Planewaves Binder Materials Cloud Tool osscar-qmcourse
Free Electron Free-electron Bands in a Periodic Lattice Free Electron Binder Materials Cloud Tool osscar-qmcourse
Density of States Density of States (DOS) Density of States Binder Materials Cloud Tool osscar-qmcourse
Pseudopotentials Norm-conserving pseudopotentials Pseudopotentials Binder Materials Cloud Tool osscar-qmcourse

Section 3: Statistical Mechanics

Name Description Notebook links Binder Materials Cloud
Metropolis Monte Carlo Metropolis-Hastings Monte Carlo Metropolis Monte Carlo Binder Materials Cloud Tool osscar-qmcourse
Monte Carlo Integration Monte Carlo Integration Monte Carlo Integration Binder Materials Cloud Tool osscar-qmcourse
Ising Model Ising Model Ising Model Binder Materials Cloud Tool osscar-qmcourse

Section 4: Molecular Dynamics

Name Description Notebook links Binder Materials Cloud
Verlet Integration Verlet integration Verlet Integration Binder Materials Cloud Tool osscar-qmcourse

Acknowledgements

We acknowledge support from the EPFL Open Science Fund via the OSSCAR project.

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