skip to main content

SciTech ConnectSciTech Connect

Title: Communication: Self-interaction correction with unitary invariance in density functional theory

Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a size-extensive construction of SIC orbitals which, unlike earlier constructions, makes SIC computationally efficient, and a true spin-density functional. The SIC orbitals are constructed from a unitary transformation that is explicitly dependent on the non-interacting one-particle density matrix. When this SIC is applied to the local spin-density approximation, improvements are found for the atomization energies of molecules.
Authors:
 [1] ;  [2] ;  [3] ;  [3] ;  [2]
  1. Office of Basic Energy Sciences, SC22.1, U.S. Department of Energy, Washington, DC 20585 (United States)
  2. (United States)
  3. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)
Publication Date:
OSTI Identifier:
22253384
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY; DENSITY FUNCTIONAL METHOD; DENSITY MATRIX; GROUND STATES; INTERACTIONS; SILICON CARBIDES; SPIN