Improved Slater approximation to SIC–OEP

2008/04/30 by J. Messud, Phuong Mai Dinh, P. M. Dinh +3 · 3 citations
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical Thermodynamics and Molecular Structure #Chemistry #Computational chemistry #Computer science #Density functional theory #Key (lock) #Materials science #Mathematical analysis #Mathematics #Molecule #Observable #Physics #Quantum mechanics #Scheme (mathematics) #Simple (philosophy) #Statistical physics #cond-mat.other

paper · pdf · doi:10.1016/j.cplett.2008.07.002

published as Chem. Phys. Lett. 461 (2008) 316 · 3 figures

arxiv created 2008/06/27 · openalex publication_date 2008/07/09 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be both simple and accurate. We show examples of applications on model molecules in terms of observables known to be especially sensitive to details of the SIC-OEP approach.

Citations

• Generalized Gradient Approximation Made Simple
• 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

Cited by

• Local self-interaction correction method with a simple scaling factor
• Dynamics of clusters and molecules in contact with an environment
• Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions