Benchmark calculations for reduced density-matrix functional theory

TL;DR

This paper benchmarks various reduced density-matrix functional theory (RDMFT) functionals on molecules, showing recent functionals perform well in predicting energies compared to other quantum chemistry methods.

Contribution

It provides a comprehensive benchmark of recent RDMFT functionals on molecular energies, highlighting their accuracy and potential as alternatives to traditional methods.

Findings

Recent RDMFT functionals yield accurate total and atomization energies.

Benchmark results compare favorably with quantum chemistry and DFT approaches.

The study supports RDMFT as a promising method for electron correlation calculations.

Abstract

Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several approximations have been proposed in the last years. In this article, we benchmark some of these functionals in an extended set of molecules with respect to total and atomization energies. Our results show that the most recent RDMFT functionals give very satisfactory results compared to more involved quantum chemistry and density functional approaches.