Performance of one-body reduced density matrix functionals for the homogeneous electron gas

Abstract

The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two approximations recently proposed by Gritsenko, Pernal, and Baerends, J. Chem. Phys., {\bf 122}, 204102 (2005), yield considerably better correlation energies and momentum distributions than previously known functionals. We introduce modifications to these functionals which, by construction, reproduce the exact correlation energy of the homogeneous electron gas.

References in corpus (3)

• All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and $d$-band Position
• Open shells in reduced-density-matrix-functional theory
• Discontinuity of the chemical potential in reduced-density-matrix-functional theory

Cited by in corpus (26)

• Reduced Density Matrix Functional for Many-Electron Systems
• Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas
• Empirical Functionals for Reduced Density Matrix Functional Theory
• Benchmark calculations for reduced density-matrix functional theory
• Relating the pure and ensemble density matrix functional
• Diverging exchange force and form of the exact density matrix functional
• Adiabatic approximation in time-dependent reduced-density-matrix functional theory
• The Kohn-Sham system in one-matrix functional theory
• A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
• Discontinuity of the chemical potential in RDMFT for open-shell systems
• Ionization potentials and electron affinities from reduced density matrix functional theory
• Fock space embedding theory for strongly correlated topological phases
• Introducing screening in one-body density matrix functionals: impact on the Extended Koopmans' Theorem's charged excitations of model systems
• Quasi-particle energy spectra in local reduced density matrix functional theory
• Exploiting the hessian for a better convergence of the SCF RDMFT procedure
• Reduced density-matrix functional theory in quantum Hall systems
• Testing one-body density functionals on a solvable model
• Photoemission spectrum in paramagnetic FeO under pressure: towards an \textit{ab-initio} description
• Non-collinear spin-spiral phase for the uniform electron gas within Reduced-Density-Matrix-Functional Theory
• Adaptive cluster approximation for reduced density-matrix functional theory
• Constraints of reduced density-matrix functional theory for the two-dimensional homogeneous electron gas
• Density Matrix Functional Theory for the Lipkin model
• Insights into one-body density matrices using deep learning
• On the validity of power functionals for the homogeneous electron gas in reduced.density-matrix-functional theory
• Impact of Parametrizations of the One-Body Reduced Density Matrix on the Energy Landscape
• Exact phase space functional for two-body systems