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

TL;DR

This paper investigates the adiabatic connection in density functional theory for two-electron atoms using an accurate wavefunction, revealing that ionization potential remains constant across interaction strengths and offering new insights into hybrid functionals.

Contribution

It introduces a semi-analytic wavefunction approach to study the adiabatic connection, providing explicit calculations of ionization potential and insights into hybrid functional behavior.

Findings

Ionization potential remains unchanged with varying electron-electron interaction strength.

Explicit construction of external potential for different interaction strengths.

Provides a new perspective on hybrid functional development.

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.