Paired Orbitals for Different Spins equations
Chemical Physics
2018-02-14 v1
Abstract
Eigenvalue-type equations for Lowdin-Amos-Hall spin-paired (corresponding) orbitals are developed to provide an alternative to the standard spin-polarized Hartree-Fock or Kohn-Sham equations. Obtained equations are non-canonical unrestricted Hartree-Fock-type equations in which non-canonical orbitals are fixed to be biorthogonal spin-paired orbitals. To derive paired orbitals for different spins (PODS) equations there has been applied Adams-Gilbert localizing operator approach. PODS equations are especially useful for treatment of the broken-symmetry solutions for antiferromagnetic materials.
Cite
@article{arxiv.0804.0967,
title = {Paired Orbitals for Different Spins equations},
author = {Igor Zilberberg and Sergey Ph. Ruzankin},
journal= {arXiv preprint arXiv:0804.0967},
year = {2018}
}