English

Study of adiabatic connection in density functional theory with an accurate wavefunction for 2-electron atoms

Atomic and Molecular Clusters 2016-02-18 v1 Chemical Physics

Abstract

Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive ion and show that the ionization-potential of these systems remains unchanged with respect to the strength parameter for e-e interaction. Furthermore, using total energies of these systems as a function of strength parameter, we provide a new perspective into a variety of hybrid functionals.

Keywords

Cite

@article{arxiv.1602.05425,
  title  = {Study of adiabatic connection in density functional theory with an accurate wavefunction for 2-electron atoms},
  author = {Rabeet Singh Chauhan and Manoj K. Harbola},
  journal= {arXiv preprint arXiv:1602.05425},
  year   = {2016}
}

Comments

6 Pages, 4 Figures and 2 Tables