Restoring the Point-and-Charge Gradient Expansion for the Strong Interaction Density Functionals
2026/03/06 by L. A. Constantin, F. Naeem, 3 E. Fabiano +2 · 1 voice
Physics and Astronomy · #cond-mat.other
paper · pdf · doi:10.1103/76sy-8bz4
Abstract
The strong-interaction functionals W_∞[n] and W'_∞[n] play an important role in the adiabatic-connection method of Density Functional Theory. The strictly-correlated electron approach can be used to exactly compute these functionals, yet calculations are computationally very expensive even for small electronic systems, and thus semilocal approximations have been proposed. In this work we develop a meta-generalized gradient approximation (meta-GGA) model for the strong-interaction functionals, enhanced point-and-charge (ePC), constructed from exact constraints. In particular, the ePC restores the second-order gradient expansion of the PC model, that is relevant for the equilibrium properties of Wigner crystals, and ensures the non-negativity of W'_∞[n]. We assess the ePC model for atoms and various model systems: Hooke's atoms, two-electron exponential densities, s- and p-hydrogenic shells, quasi-two-dimensional infinite barrier model, perturbed uniform electron gas and H2 dissociation. We prove a good overall accuracy of the ePC model, that achieves a broader applicability than any previous semilocal models.
Citations
- Towards adiabatic-connection interpolation model with broader applicability
- Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
- Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb-Oxford bound
- Density Functionals based on the mathematical structure of the strong-interaction limit of DFT
- Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit
- Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron Gas
- Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional
- Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation
- Enhancing the efficiency of density functionals with a novel iso-orbital indicator
- Restoring size consistency of approximate functionals constructed from the adiabatic connection
- Assessment of interaction-strength interpolation formulas for gold and silver clusters
- Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
- Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
- The interaction-strength interpolation method for main-group chemistry: benchmarking, limitations, and perspectives
- Hartree potential dependent exchange functional
- Accurate semilocal density functional for condensed matter physics and quantum chemistry
- Kinetic and Exchange Energy Densities near the Nucleus
- Exchange-correlation functionals via local interpolation along the adiabatic connection
- Global hybrids from the semiclassical atom theory satisfying the local density linear response
- Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals
- Three- to two-dimensional crossover in time-dependent density-functional theory
- Perspective: Fifty years of density-functional theory in chemical physics
- Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
- Strong correlation in Kohn-Sham density functional theory
- Energy densities in the strong-interaction limit of density functional theory
- Perspective on density functional theory
- Density functional theory for strongly-interacting electrons: Perspectives for Physics and Chemistry
- Adiabatic connection at negative coupling strengths
- Density functional theory for strongly interacting electrons
- Adiabatic connection for strictly correlated electrons
- Adiabatic Connection in the Low-Density Limit
- Electronic zero-point oscillations in the strong-interaction limit of density functional theory
- Fractional spins and static correlation error in density functional theory
- Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response
- Exact-exchange energy density in the gauge of a semilocal density-functional approximation
- Strictly correlated electrons in density functional theory: A general formulation with applications to spherical densities
- Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
- Accurate Adiabatic Connection Curve Beyond the Physical Interaction Strength
- Generalized Gradient Approximation Made Simple
- Density Functional Theory of Electronic Structure
- Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
- Self-Consistent Equations Including Exchange and Correlation Effects
Discussions
Related