The following slides show you how to treat the Coulomb interaction in a many particle Hamiltonian. As the Coulomb interaction diverges for the case where.

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Presentation transcript:

The following slides show you how to treat the Coulomb interaction in a many particle Hamiltonian. As the Coulomb interaction diverges for the case where the two electrons have the same position one needs to be careful on how to integrate. As our basis functions are atom centered radial functions times spherical harmonics (or linear combinations thereof) we can expand the Coulomb interaction on spherical harmonics as well and treat the angular part analytical. The radial part are the Slater integrals. An excellent text book introducing this topic is Ballhausen – Ligand field theory chapter 1 and 2.

Coulomb repulsion and Slater Integrals Maurits W. Haverkort Institute for theoretical physics – Heidelberg University M.W.Haverkort@thphys.uni-heidelberg.de

The Coulomb Integral is nasty: The integrant diverges at r1=r2 Coulomb Hamiltonian: In order to create the Hamiltonian as a matrix we need to evaluate the following integral Solution by Slater: Expand the operator on Spherical Harmonics. Solve the angular part analytical and the Radial integral numerical (Slater Integrals.) Also works in solids. (Spherical Harmonics are not eigen-states, but still a valid basis set.

Coulomb interaction – Slater Integrals Expansion on renormalized Spherical Harmonics with Useful expansion because our basis functions are (close to) spherical

Coulomb interaction – Slater Integrals Integral to calculate Expansion on renormalized Spherical Harmonics

Coulomb interaction – Slater Integrals Radial part: Slater integrals Angular part: Analytical solution

Coulomb interaction – Slater Integrals Graphical representation

Coulomb interaction – Slater Integrals

Coulomb interaction – Slater Integrals Triangular equations

Coulomb interaction – Slater Integrals Parity

Coulomb interaction – Slater Integrals d - electrons

Coulomb interaction – Slater Integrals f - electrons

Coulomb interaction – Slater Integrals Core (p) valence (d) interaction – direct term

Coulomb interaction – Slater Integrals Core (p) valence (d) interaction – exchange term