Atoms.jl

A small package for quickly setting up MultIndices useful for computations with atoms (which are usually treated as spherically symmetric systems).

Usage

using Atoms

Create an argon atom in the Breit–Pauli approximation, with a maximum ℓ = 10:

Ar = BreitPauliAtom(:Ar, 10)

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

size(space(Ar))

(121, 2, 18)

We can also create helium-like argon:

HeAr = BreitPauliAtom(:He, 10, Z=:Ar)

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

size(space(HeAr))

(121, 2, 2)

In the single-active electron approximation, with cylindrical symmetry, we can do the following

ArSAE = SAEAtom2D(:Ar, 10)

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

size(space(ArSAE))