Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs

摘要

The electron pair density can be decomposed into the symmetric and antisymmetric parts. The antisymmetric component is connected with the probability that two electrons are coupled to a triplet. On the basis of triplet-coupled electrons the electron localizability indicator is defined, describing the correlation of motion of electrons forming a triplet pair. In case of spin-polarized systems the electron localizability indicator for triplet pairs combines the two spin channels together into a single functional.