不同自旋方程的配对轨道
Paired Orbitals for Different Spins equations
摘要：
发展了Lowdin-Amos-Hall自旋配对（对应）轨道的本征值型方程，为标准自旋极化Hartree-Fock或Kohn-Sham方程提供了一种替代方法。得到的方程是非正则非限制Hartree-Fock型方程，其中非正则轨道被固定为双正交自旋配对轨道。为了导出不同自旋的成对轨道（PODS）方程，应用了Adams-Gilbert局域化算子方法。PODS方程对于处理反铁磁材料的对称破缺解特别有用。
英文摘要：
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.
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