Depurated inversion method for orbital-specific exchange potentials

This work presents exchange potentials for specific orbitals calculated by inverting Hartree–Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies on the substitution of Hartree–Fock orbitals and eigenvalues into the Kohn–Sham equation. Thro...

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Detalles Bibliográficos
Autores principales: Mendez, A.M.P., Mitnik, D.M., Miraglia, J.E.
Formato: JOUR
Materias:
exchange potential
Hartree–Fock method
Kohn–Sham inversion formula
orbital exchange potentials
Eigenvalues and eigenfunctions
Inert gases
Nitrogen
Degree of accuracy
Effective potentials
Eigenvalues
Exchange potentials
Further treatments
Input energy
Inversion formula
Inversion methods
Ground state
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v116_n24_p1882_Mendez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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