2008/07/17 by Daniel Vieira, Vieira, Daniel, K. Capelle +1
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Protein Structure and Dynamics #Theoretical and Computational Physics #cond-mat.mtrl-sci #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.0807.2816
7 pages, 3 figures
arxiv created 2008/07/17 · openalex publication_date 2008/07/17 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A systematic comparison of three approximate self-interaction corrections (SICs), Perdew-Zunger SIC, Lundin-Eriksson SIC and extended Fermi-Amaldi SIC, is performed for a model Hamiltonian whose exact many-body solution and exact local-density approximation (LDA) are known. For each of the three proposals we compare its implementation only for the potential, only for the energy, i.e., a post-LDA evaluation of the SIC energy), to none of them, i.e., a standard LDA calculation) and to both. Each of the resulting 10 permutations of methodologies is applied to 420 Hubbard chains differing in size, particle number and interaction strength. A statistical analysis of the resulting data set reveals trends and permits to assess the performance of each methodology. Overall, but not in each individual case, a post-LDA application of Perdew-Zunger SIC emerges as the recommended methodology.