Computational Hydrogen Notebook

By Martin Hunt1, Alejandro Strachan1

1. Network for Computational Nanotechnology

Solve the ground state for the hydrogen atom computationally using four gaussian functions as the basis set. You can change the width of each gaussian and explore how the description changes. Compare the energy and wave function with the exact solution.

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Version 1.1 - published on 19 Jun 2017

doi:10.4231/D39P2W73X cite this

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Abstract

This is the same tool as ComputeHydrogen (https://nanohub.org/tools/computehydrogen/) but published as a notebook as an example of how the ComputeHydrogen tool was created.

Solve the ground state for the hydrogen atom computationally using four gaussian functions as the basis set. You can change the width of each gaussian and explore how the description changes. Compare the energy and wave function with the exact solution.

Cite this work

Researchers should cite this work as follows:

  • Martin Hunt; Alejandro Strachan (2017), "Computational Hydrogen Notebook," http://nanohub.org/resources/comphydrogennb. (DOI: 10.4231/D39P2W73X).

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