Paired Orbitals for Different Spins Equations
Journal of Computational Chemistry
, E-ISSN: 1096-987X
||Adams-gilbert localizing operator, Broken-symmetry, Paired orbitais for different spins, Spin-polarized methods
Boreskov Institute of Catalysis SB RAS
Novosibirsk State University
Eigenvalue-type equations for Löwdin-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.