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Study of Adiabatic Connection in Density Functional Theory with an Accurate Wavefunction for 2-Electron Atoms by Chauhan, Rabeet Singh; Harbola, Manoj K. is a scholarly article available to read on EtoBox.

What is Study of Adiabatic Connection in Density Functional Theory with an Accurate Wavefunction for 2-Electron Atoms about?

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.

Author

Chauhan, Rabeet Singh; Harbola, Manoj K.

Published

2016

Language

EN