Ground State Electronic Energy and Ionization Energy of Atoms: Basis Free Density Functional Calculation

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Arijit Bag

Abstract

A new energy functional is proposed for basis free Density Functional Theory (DFT) calculation. Electronic density is calculated using atomic radii considering the atom as spherical. Ground- state electronic energies and ionization energies of atoms with Z = 1 − 120 are presented. Energy functional is partitioned numerically. Thus, this method may be termed as partitioned classical density functional theory (PCDFT). It is demonstrated that one can define an energy functional solely on the classical grounds which reduce the computational cost of storage and time. Calculated electronic energies and ionization energies are in reasonably good agreement with the quantum mechanical results of Relativistic Hartree Fock (RHF) method in the large basis set. Total energies and ionization energies show mean absolute percent deviations as 0:887 and 8:73 respectively. Given the fact that it is a simple, basis-set free, easy to implementable, one-step method, it could be useful for larger systems.

Keywords:
Energy functional, PCDFT, Ionization energy, Atomic property

Article Details

How to Cite
Bag, A. (2017). Ground State Electronic Energy and Ionization Energy of Atoms: Basis Free Density Functional Calculation. Asian Journal of Chemical Sciences, 3(2), 1-9. https://doi.org/10.9734/AJOCS/2017/34565
Section
Original Research Article