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