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 pre-sent 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.ArticleJournal of Modern Physics. 2(10):1161-1165 (2011)journal articl
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional appro...
This is the published version, also available here: http://dx.doi.org/10.1103/PhysRevA.57.855.We pre...
Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2022, Tutor: ...
We perform the self-consistent calculations on the atomic electron affinity and ionization energy fo...
We perform the self-consistent calculations on the atomic electron affinity and ionization energy fo...
We present a scheme for calculating atomic single-particle wave functions and spectra with taking in...
The chemical-binding properties of atoms belonging to the first three rows of the Periodic Table are...
Very accurate energies can be computed by the fixed-node diffusion Monte Carlo method. They are affe...
We attempt to overcome one of the shortcomings in the Thomas-Fermi and related theories for atoms by...
Accurate models of electron correlation are key to understanding and predicting important physical c...
The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and io...
ABSTRACT Most approximate density functionals do not bind small atomic anions because of large self-...
In this study, the part in question of the total energy is that due to the mutual interactions betwe...
We present an atomic-orbital-based approximate scheme for self-interaction correction (SIC) to the l...
Atomic hydrogen provides a unique test case for computational electronic structure methods, since it...
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional appro...
This is the published version, also available here: http://dx.doi.org/10.1103/PhysRevA.57.855.We pre...
Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2022, Tutor: ...
We perform the self-consistent calculations on the atomic electron affinity and ionization energy fo...
We perform the self-consistent calculations on the atomic electron affinity and ionization energy fo...
We present a scheme for calculating atomic single-particle wave functions and spectra with taking in...
The chemical-binding properties of atoms belonging to the first three rows of the Periodic Table are...
Very accurate energies can be computed by the fixed-node diffusion Monte Carlo method. They are affe...
We attempt to overcome one of the shortcomings in the Thomas-Fermi and related theories for atoms by...
Accurate models of electron correlation are key to understanding and predicting important physical c...
The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and io...
ABSTRACT Most approximate density functionals do not bind small atomic anions because of large self-...
In this study, the part in question of the total energy is that due to the mutual interactions betwe...
We present an atomic-orbital-based approximate scheme for self-interaction correction (SIC) to the l...
Atomic hydrogen provides a unique test case for computational electronic structure methods, since it...
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional appro...
This is the published version, also available here: http://dx.doi.org/10.1103/PhysRevA.57.855.We pre...
Treballs Finals de Grau de Física, Facultat de Física, Universitat de Barcelona, Curs: 2022, Tutor: ...