Depurated inversion method for orbital-specific exchange potentials

ALEJANDRA M.P. MENDEZ; DARIO M. MITNIK; JORGE E. MIRAGLIA

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JOHN WILEY & SONS INC

Lugar: New York; Año: 2016 vol. 116 p. 1882 - 1891

0020-7608

This work presents exchange potentials for specific orbitals calculated by inverting Hartree?Fockwavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of themethod relies on the substitution of Hartree?Fock orbitals and eigenvalues into the Kohn?Shamequation. Through inversion, the corresponding effective potentials were obtained. Further treatmentof the inverted potential should be carried on. The depuration is a careful optimizationwhich eliminates the poles and also ensures the fullfilment of the appropriate boundary conditions.The procedure developed here is not restricted to the ground state or to a nodeless orbital and isapplicable to all kinds of atoms. As an example, exchange potentials for noble gases and termdependentorbitals of the lower configuration of Nitrogen are calculated. The method allows toreproduce the input energies and wavefunctions with a remarkable degree of accuracy.