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Physics > Atomic and Molecular Clusters

arXiv:1602.05425 (physics)
[Submitted on 17 Feb 2016]

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

Authors:Rabeet Singh Chauhan, Manoj K. Harbola
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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.
Comments: 6 Pages, 4 Figures and 2 Tables
Subjects: Atomic and Molecular Clusters (physics.atm-clus); Chemical Physics (physics.chem-ph)
Cite as: arXiv:1602.05425 [physics.atm-clus]
  (or arXiv:1602.05425v1 [physics.atm-clus] for this version)
  https://doi.org/10.48550/arXiv.1602.05425

Submission history

From: Rabeet Singh Chauhan [view email]
[v1] Wed, 17 Feb 2016 14:26:09 UTC (35 KB)
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