Role of electron localization in density functionals

2014/09/19 by M. J. P. Hodgson, J. D. Ramsden, T. R. Durrant +2 · 6 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Computer science #Data mining #Density functional theory #Electron #Electron localization function #Expression (computer science) #Functional theory #Ground state #Hybrid functional #Limit (mathematics) #Machine Learning in Materials Science #Mathematical analysis #Mathematics #Measure (data warehouse) #Orbital-free density functional theory #Physics #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Statistical physics #cond-mat.mes-hall #physics.chem-ph

paper · pdf · doi:10.1103/physrevb.90.241107

published as Phys. Rev. B 90, 241107(R) (2014) · 4 figures

arxiv created 2014/09/19 · openalex publication_date 2014/12/09 · arxiv updated 2021/01/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We introduce a functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localization with a measure of the actual localization. We find accurate self-consistent charge densities, even for systems where the exact exchange-correlation potential exhibits nonlocal dependence on the density, such as potential steps. We compare our results to the exact KS potential for each system. The self-interaction correction is accurately described, avoiding the need for orbital-dependent potentials.

Citations

• Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
• Generalized Gradient Approximation Made Simple
• Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
• Self-interaction correction to density-functional approximations for many-electron systems
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Origin of static and dynamic steps in exact Kohn-Sham potentials
• Electron localisation in static and time-dependent one-dimensional model systems
• How Interatomic Steps in the Exact Kohn–Sham Potential Relate to Derivative Discontinuities of the Energy
• Local density approximations from finite systems
• GW self-screening error and its correction using a local density functional
• Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory