Self-interaction correction in a simple model

2008/04/30 by Phuong Mai Dinh, P. M. Dinh, J. Messud +3
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Benchmark (surveying) #Orthonormal basis #Orthonormality #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Range (aeronautics) #Simple (philosophy) #Statistical physics #Theoretical physics #cond-mat.other

paper · pdf · doi:10.1016/j.physleta.2008.06.069

published as Phys. Lett. A 372 (2008) 5598 · 12 pages, 4 figures, to be published in Physics Letters A

arxiv created 2008/06/27 · openalex publication_date 2008/07/03 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range interaction for which full Hartree-Fock can easily be computed as a benchmark. The model allows to shed some light on the balance between orthonormality of the involved states and energy variance.

Citations

• Critical assessment of the self-interaction-corrected–local-density-functional method and its algorithmic implementation
• Self-interaction correction to density-functional approximations for many-electron systems
• Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation
• Self-Consistent Equations Including Exchange and Correlation Effects