Generalized Pauli constraints in small atoms

Journal article

The natural occupation numbers of fermionic systems are subject to non-trivial constraints, which include and extend the original Pauli principle. Several decades after the first generalized Pauli constraints had been found, a recent mathematical breakthrough has clarified their mathematical structure and has opened up the possibility of a systematic analysis. Early investigations have found evidence that these constraints are exactly saturated in several physically relevant systems; e.g. in a certain electronic state of the Beryllium atom. It has been suggested that in such cases, the constraints, rather than the details of the Hamiltonian, dictate the system's qualitative behavior. Here, we revisit this question with state-of-the-art numerical methods. We find that the constraints are, in fact, not exactly saturated in the mentioned electronic state of Beryllium, as well as in several related electronic states of small atoms. However, we do confirm that the occupation numbers lie much closer to the surface defined by the constraints than the geometry of the problem would suggest. While the results seem incompatible with the statement that the generalized Pauli constraints drive the behavior of these systems, they suggest that --- for the atoms studied here --- qualitatively correct wave-function expansions can already be obtained on the basis of a limited number of Slater determinants. Hence, the present work demonstrates that generalized Pauli constraints do have physical implications for small atoms -- maybe different ones than originally anticipated.

Authors: Schilling, C; Altunbulak, M; Knecht, S; Lopes, A; Whitfield, J

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Physical Society
• Journal: Physical Review A
• Volume: 97
• Pages: 052503
• Publication date: 2018-05-09
• Acceptance date: 2018-04-18
• DOI: 10.1103/PhysRevA.97.052503
• EISSN: 1094-1622
• ISSN: 1050-2947
• Keywords: Article