Reduced Density Matrix Functional for Many-Electron Systems

Abstract

Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this produces more accurate results for both finite systems. Moreover, it captures the correct band gap behavior for conventional semiconductors as well as strongly correlated Mott insulators, where a gap is obtained in absence of any magnetic ordering.

4 figs and 1 table

References in corpus (9)

• Fractional charge perspective on the band-gap in density-functional theory
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• A natural orbital functional for the many-electron problem
• Improved tensor-product expansions for the two-particle density matrix
• Mueller's Exchange-Correlation Energy in Density-Matrix-Functional Theory
• Performance of one-body reduced density matrix functionals for the homogeneous electron gas
• Pressure-Induced Simultaneous Metal-Insulator and Structural-Phase Transitions in LiH: a Quasiparticle Study
• Open shells in reduced-density-matrix-functional theory
• Discontinuity of the chemical potential in reduced-density-matrix-functional theory

Cited by in corpus (69)

• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• Extended DFT+U+V method with on-site and inter-site electronic interactions
• First principles study of electronic and structural properties of CuO
• Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas
• Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations
• Spectral density and metal-insulator phase transition in Mott insulators within RDMFT
• Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation
• Dynamical Mean-Field Theory for Quantum Chemistry
• Optimal fermion-to-qubit mapping via ternary trees with applications to reduced quantum states learning
• Diverging exchange force and form of the exact density matrix functional
• Deviations from piecewise linearity in the solid-state limit with approximate density functionals
• Generalized Pauli constraints in reduced density matrix functional theory
• Time-dependent natural orbitals and occupation numbers
• Challenges in Truncating the Hierarchy of Time-Dependent Reduced Density Matrices Equations: Open Problems
• Landscape of an exact energy functional
• Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
• Natural occupation numbers: When do they vanish?
• Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations
• Density-matrix functionals from Greens functions
• Robust Validation Of Approximate 1-Matrix Functionals With Few-Electron Harmonium Atoms
• Phase Dilemma in Natural Orbital Functional Theory from the N-representability Perspective
• A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
• Reduced density-matrix functionals applied to the Hubbard dimer
• Photoemission Spectra from Reduced Density Matrices: the Band Gap in Strongly Correlated Systems
• Unity of Kohn-Sham Density Functional Theory and Reduced Density Matrix Functional Theory
• Discontinuity of the chemical potential in RDMFT for open-shell systems
• Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?
• Is there a physical meaning of the natural orbitals? Analysis of exactly solvable models
• Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths
• Ionization potentials and electron affinities from reduced density matrix functional theory
• 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
• Hohenberg-Kohn theorems for interactions, spin and temperature
• Screened extended Koopmans' theorem: photoemission at weak and strong correlation
• Testing one-body density functionals on a solvable model
• Computational methods for 2D materials modelling
• Photoemission spectrum in paramagnetic FeO under pressure: towards an \textit{ab-initio} description
• Orbitals from local RDMFT: Are they Kohn-Sham or Natural Orbitals?
• Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory
• Conditions for describing triplet states in reduced density matrix functional theory
• Piecewise Non-Linearity and Capacitance in the Joint Density Functional Theory of Extended Interfaces
• 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
• The Scott conjecture for large Coulomb systems: a review
• Avoiding the 4-index transformation in one-body reduced density matrix functional calculations for separable functionals
• Das asymptotische Verhalten der Grundzustandsenergie des Muellerfunktionals fuer schwere Atome
• Constraints of reduced density-matrix functional theory for the two-dimensional homogeneous electron gas
• Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain
• Density-Matrix Propagation Driven by Semiclassical Correlation
• Elucidating the molecular orbital dependence of the total electronic energy in multireference problems
• Insights into one-body density matrices using deep learning
• Natural orbital functional theory and pairing correlation effects in electron momentum density
• Structure of the first order Reduced Density Matrix in three electron systems: A Generalized Pauli Constraints assisted study
• On the validity of power functionals for the homogeneous electron gas in reduced.density-matrix-functional theory
• Direct minimization on the complex Stiefel manifold in Kohn-Sham density functional theory for finite and extended systems
• Molecule-optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules
• Inverse Mean Field Theory
• Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"
• Mathematical Elements of Density Functional Theory
• Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
• Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures. Part II: Non-perturbative analysis
• Variational structure of Luttinger-Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory
• Geometric Constraints on Two-electron Reduced Density Matrices
• Effective local potentials for density and density-matrix functional approximations with non-negative screening density
• Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjecture
• Repulsively diverging gradient of the density functional in the Reduced Density Matrix Functional Theory
• Strong parameter renormalization from optimum lattice model orbitals
• The maximal excess charge for a family of density-matrix-functional theories including Hartree-Fock and Müller theories