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+TITLE: Atoms.jl

+AUTHOR: Stefanos Carlström

+EMAIL: stefanos.carlstrom@gmail.com

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+PROPERTY: header-args:julia :session julia-Atoms

A small package for quickly setting up [[https://github.com/jagot/MultiIndices.jl][MultIndices]] useful for computations with atoms (which are usually treated as spherically symmetric systems).

Atomic data provided by https://github.com/andrejewski/periodic-table/.

  • Usage #+BEGIN_SRC julia :exports code using Atoms #+END_SRC

#+RESULTS: : nothing

Create an argon atom in the Breit–Pauli approximation, with a maximum ℓ = 10: #+BEGIN_SRC julia :exports both :results verbatim Ar = BreitPauliAtom(:Ar, 10) #+END_SRC

#+RESULTS: : Argon (Atoms.BreitPauliAtom; ℓmax = 11, 121 partial waves ⊗ 2 spins) : N = 18, ground state: [Ne]ᶜ 3s² 3p⁶

The size of the tensor product space is #+BEGIN_SRC julia :exports both :results verbatim size(space(Ar)) #+END_SRC

#+RESULTS: : (121, 2, 18)

We can also create helium-like argon: #+BEGIN_SRC julia :exports both :results verbatim HeAr = BreitPauliAtom(:He, 10, Z=:Ar) #+END_SRC

#+RESULTS: : Helium-like Argon (Atoms.BreitPauliAtom; ℓmax = 11, 121 partial waves ⊗ 2 spins) : N = 2, Z = 18, ground state: 1s²

#+BEGIN_SRC julia :exports both :results verbatim size(space(HeAr)) #+END_SRC

#+RESULTS: : (121, 2, 2)

In the single-active electron approximation, with cylindrical symmetry, we can do the following #+BEGIN_SRC julia :exports both :results verbatim ArSAE = SAEAtom2D(:Ar, 10) #+END_SRC

#+RESULTS: : Argon (Atoms.SAEAtom; ℓmax = 11, 2d) : N = 18, ground state: [Ne]ᶜ 3s² 3p⁶

#+BEGIN_SRC julia :exports both :results verbatim size(space(ArSAE)) #+END_SRC

#+RESULTS: : 11

First Commit

01/07/2018

Last Touched

over 1 year ago

Commits

5 commits

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