Adiabatic connection from accurate wavefunction calculations

TL;DR

This paper introduces a simple and accurate method for calculating the adiabatic connection in density functional theory, applicable with standard electronic structure codes, and validates it on atomic systems.

Contribution

The paper presents a novel, straightforward approach to compute the adiabatic connection in DFT using existing electronic structure calculations.

Findings

Accurate adiabatic connection calculations for Hooke's atom and He atom.

Method requires only parameter variation in external potential.

Validated method shows high accuracy with minimal computational effort.

Abstract

An extremely easy method for accurately calculating the adiabatic connection of density functional theory is presented, and its accuracy tested on both Hooke's atom and the He atom. The method is easy because calculations are needed only for different values of parameters in the external potential, which can be achieved with almost any electronic structure code.