Implications of pinned occupation numbers for natural orbital expansions. II: rigorous derivation and extension to non-fermionic systems

Abstract

Abstract We have explained and comprehensively illustrated in Part I (Schilling et al 2019 arXiv:1908.10938) that the generalized Pauli constraints suggest a natural extension of the concept of active spaces. In the present Part I (Schilling et al 2019 arXiv:1908.10938)I, we provide rigorous derivations of the theorems involved therein. This will offer in particular deeper insights into the underlying mathematical structure and will explain why the saturation of generalized Pauli constraints implies a specific simplified structure of the corresponding many-fermion quantum state. Moreover, we extend the results of Part I (Schilling et al 2019 arXiv:1908.10938) to non-fermionic multipartite quantum systems, revealing that extremal single-body information has always strong implications for the multipartite quantum state. In that sense, our work also confirms that pinned quantum systems define new physical entities and the presence of pinnings reflect the existence of (possibly hidden) ground state symmetries.