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Abstract
We perform the self-consistent calculations on the atomic electron affinity and ionization energy for the first-row atoms by means of our scheme. A striking feature of the present work is the variational method with taking into account effects of the nonspherical distribution of electrons explicitly. Comparing the present results with those of the conventional spherical approximation, the systematical improvement can be found. This means that effects of the nonspherical distribution of electrons may play an essential role on the description of the atomic structures.
Highlights
The single-particle wave functions and spectra for atomic systems are quite useful for the estimations of the hopping and Coulomb integrals included in the model Hamiltonian [1,2], the LCAO method [3] and the LDA + U method [4,5], etc
In our recent work [18], we have proposed a scheme for calculating atomic single-particle wave functions and spectra with taking into account effects of the nonspherical distribution of electrons explicitly
Comparing the present results with those of the conventional spherical approximation, the improvements can be found in a series of the first-row atoms systematically
Summary
The single-particle wave functions and spectra for atomic systems are quite useful for the estimations of the hopping and Coulomb integrals included in the model Hamiltonian [1,2], the LCAO method [3] and the LDA + U method [4,5], etc. In order to obtain these wave functions and spectra, the simplest scheme would be the central field approximation [6], which is sometimes called the spherical approximation This approximation obviously has a disadvantage of neglecting effects of the nonspherical distribution of electrons. One is the variational method where the sin- gle-particle wave function is expanded by using appro- priately chosen basis functions [7,8,9]. Another is the den- sity functional scheme containing the effect of the orbital current density explicitly [10,11,12,13,14,15,16,17]
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