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Pair density in frozen core + valence electron system Jian Wang Huzhou Univ. firstname.lastname@example.org
CI wave function
Why do we make core + valence separation? At the moment, we are here
Wave function in core + valence separation corevalence Core orbitals: doubly occupied appear in each
Electronic energy of a many-electron system
Energy expressed in reduced density matrices Pair density density 1-matrix
Hartree-Fock Approximation: Dirac, Proc. Cambridge Phil. Soc. 27, 240(1931)
Hartree-Fock Approximation: Proof:
Hartree-Fock Approximation: Proof:
General CI wave function:
reduction of 1-matrix for a core + valence wave function
Natural orbitals In natural orbitals
reduction of pair density for core + valence wave function
reduction of pair density for core + valence interaction
Valence electron pair density N n v
Two valence-electron system For two-electron system, Löwdin and Shull, PR101, 1730(1956): Löwdin and Shulls natural orbitals functional is thus extended to N-electron, two- valence-electron system,
Li 2 pair density analysis with core-core core-valence valence-valence
Benzene, HOMO valence electron pair density
Acknowledgements Thanks for your attention! Prof. Evert Jan Baerends, Prof. Kwang S. Kim
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