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Javier Junquera How to plot the radial part of the atomic orbitals

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Atomic orbitals: a radial function times an spherical harmonic z y x Index of an atom Angular momentum Possibility of multiple orbitals with the same l,m but different radial dependence

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s p d f Spherical harmonics: well defined (fixed) objects Size: Number of atomic orbitals per atom Range: Spatial extension of the orbitals Shape: of the radial part Radial part: degree of freedom to play with Atomic orbitals: a radial function times an spherical harmonic

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The radial part: Numerical atomic orbitals Numerical solution of the Kohn-Sham Hamiltonian for the isolated pseudoatom with the same approximations (xc,pseudos) as for the condensed system This equation is solved in a logarithmic grid using the Numerov method Dense close at the origin where atomic quantities oscillates wildly Light far away from the origin where atomic quantities change smoothly

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How to plot the radial part of the atomic orbitals After a succesful run, Siesta will generate files with names like ORB.SX.Y.SpeciesLabel X=Number of the shell (to know the corresponding l, edit the file and look at the first line, as indicated in the next slide). Y=Number of the zeta within a given shell Label for the chemical species label

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Example: Radial part of the first- ζ orbital of the 2s shell of O ORB.S1.1.O Distance from the nuclei (in Bohr) Radial part of the atomic orbital Note of caution: what is printed here is

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How to plot the radial part of the atomic orbitals Replace here the atomic orbitals of your choice To produce a postscript file Try to plot different atomic orbitals of the examples given in the Tutorial

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