Jellium-with-gap model applied to semilocal kinetic functionals

Abstract

We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the static linear response theory and the simplest semilocal model for the local band gap, we derive a non-empirical generalized gradient approximation (GGA) of the kinetic energy. This GGA kinetic energy functional is remarkably accurate for the description of weakly interacting molecular systems within the subsystem formulation of Density Functional Theory.

9 pages, 2 figures

References in corpus (31)

• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Time-dependent density functional theory: Past, present, and future
• Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
• Issues and Challenges in Orbital-free Density Functional Calculations
• Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
• Optics of semiconductors from meta-GGA-based time-dependent density-functional theory
• Laplacian-level kinetic energy approximations based on the fourth-order gradient expansion: Global assessment and application to the subsystem formulation of density functional theory
• Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions
• Finite-temperature orbital-free DFT molecular dynamics: coupling Profess and Quantum Espresso
• Optical spectra of solids obtained by time-dependent density-functional theory with the jellium-with-gap model exchange-correlation kernel
• Exact condition on the Kohn-Sham kinetic energy, and modern parametrization of the Thomas-Fermi density
• Meta-GGA exchange-correlation functional with a balanced treatment of nonlocality
• Semiclassical atom theory applied to solid-state physics
• Kohn-Sham Kinetic Energy Density in the Nuclear and Asymptotic Regions: Deviations from the Von Weizsäcker Behavior and Applications to Density Functionals
• Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
• Simple dynamic exchange-correlation kernel of the uniform electron gas
• Frank Discussion of the Status of Ground-state Orbital-free DFT
• Relevance of coordinate and particle-number scaling in density functional theory
• Semilocal density functional theory with correct surface asymptotics
• Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
• Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules
• Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules
• Leading corrections to local approximations
• Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response
• Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model
• Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals
• Wave-function and density functional theory studies of dihydrogen complexes
• Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas
• Three- to two-dimensional crossover in time-dependent density-functional theory
• Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes
• Leading corrections to local approximations II (with turning points)

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