Last Updated: 06/08/2015

Website designed by: Cassie Liu

Romit Chakraborty

A multi electron system may be visualized as a smeared out cloud with N-representability constraints providing the scaffolding that limits its feasible region. The more stringent the set of constraints, the smaller the feasible set and the more efficient the searching algorithm. Perhaps the most ubiquitous N-representability constraint is the Pauli exclusion principle, which requires the occupations of electronic orbitals to lie between zero and one. At the heart of the principle is the antisymmetry of the N-fermion wave function. However, there are additional constraints on the occupations of orbitals that ensure that the occupations arise from a wave function. We find in our work such conditions, better known as the Generalized Pauli constraints can potentially play a critical role in characterizing and quantifying electron correlation in chemical systems. The leitmotif of our work is to incorporate Generalized Pauli conditions within the framework of modern electronic structure theory.

The figures above show the feasible regions for the Pauli and the Generalized Pauli conditions. We have the advantage of working with a much smaller feasible set for Generalized Pauli conditions.

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