Origin of static and dynamic steps in exact Kohn-Sham potentials

2016/03/31 by M. J. P. Hodgson, J. D. Ramsden, R. W. Godby · 3 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Artificial intelligence #Computer science #Correlation #Density functional theory #Electron #Geometry #Kohn–Sham equations #Machine Learning in Materials Science #Mathematics #Physics #Quantum #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Statistical physics #Theoretical physics #Variety (cybernetics) #cond-mat.str-el #physics.chem-ph

paper · pdf · doi:10.1103/physrevb.93.155146

published as Phys. Rev. B 93, 155146 (2016)

arxiv created 2016/04/19 · openalex publication_date 2016/04/25 · arxiv updated 2021/01/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The need for a reliable quantum description of the motion of interacting electrons in nanostructures is of ever-growing significance. The usual approximations for the exchange-correlation (xc) potential of density functional theory can prove inadequate, especially in the time-dependent regime and when correlation is strong. Spatial steps (and related features) in the xc potential, in particular, are known to be frequently crucial for the accurate description of electron densities, but present challenges for the common xc approximations. Using a variety of model systems, the authors exhibit the nature of these steps, and describe the principles that determine their properties, to inform the development of improved functionals.

Citations

• Role of electron localization in density functionals
• Exact and approximate Kohn-Sham potentials in ensemble density-functional theory
• Generalized Gradient Approximation Made Simple
• Exact time-dependent density-functional potentials for strongly correlated tunneling electrons
• Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
• A simple measure of electron localization in atomic and molecular systems
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• 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
• Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory