Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas

TL;DR

This paper evaluates a density-matrix-power functional's effectiveness in accurately predicting correlation and atomization energies for molecules and the homogeneous electron gas, demonstrating high performance across diverse systems.

Contribution

It applies a fractional power density-matrix functional to finite molecules and electron gas, assessing its accuracy and broad applicability.

Findings

High accuracy in correlation energies for molecules.

Effective in predicting homogeneous electron gas energies.

Versatile performance across different electronic systems.

Abstract

An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the functional is assessed for the correlation and atomization energies of the molecules contained in the G2 set and for the correlation energy of the homogeneous electron gas. High accuracy is found for these two very different types of systems.