27 research outputs found
Ariel - Volume 2 Number 3
Editors
Delvyn C. Case, Jr.
Paul M. Fernhoff
News Editors
Richard Bonanno
Daniel B. Gould
Robin A. Edwards
Lay-Out Editor
Carol Dolinskas
Sports Editor
James J. Nocon
Contributing Editors
Michael J. Blecker
Lin Sey Edwards
Jack Guralnik
W. Cherry Light
Features Editor
Steven A. Ager
Donald A. Bergman
Stephen P. Flynn
Business Manager
Nick Greg
Paired Orbitals for Different Spins equations
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