Universität zu Köln

Schilling, Christian ORCID: 0000-0001-6781-4111, Altunbulak, Murat ORCID: 0000-0002-4979-2227, Knecht, Stefan ORCID: 0000-0001-9818-2372, Lopes, Alexandre, Whitfield, James D., Christandl, Matthias, Gross, David and Reiher, Markus ORCID: 0000-0002-9508-1565 (2018). Generalized Pauli constraints in small atoms. Phys. Rev. A, 97 (5). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9934

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Abstract

The natural occupation numbers of fermionic systems are subject to nontrivial constraints, which include and extend the original Pauli principle. 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 for small atoms. We find that the constraints are, in fact, not exactly saturated, but that they 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 the qualitatively correct wave-function expansions can in some systems already be obtained on the basis of a limited number of Slater determinants, which is in line with numerical evidence from quantum chemistry.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Schilling, Christian UNSPECIFIED orcid.org/0000-0001-6781-4111 UNSPECIFIED Altunbulak, Murat UNSPECIFIED orcid.org/0000-0002-4979-2227 UNSPECIFIED Knecht, Stefan UNSPECIFIED orcid.org/0000-0001-9818-2372 UNSPECIFIED Lopes, Alexandre UNSPECIFIED UNSPECIFIED UNSPECIFIED Whitfield, James D. UNSPECIFIED UNSPECIFIED UNSPECIFIED Christandl, Matthias UNSPECIFIED UNSPECIFIED UNSPECIFIED Gross, David UNSPECIFIED UNSPECIFIED UNSPECIFIED Reiher, Markus UNSPECIFIED orcid.org/0000-0002-9508-1565 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-186547
DOI:	10.1103/PhysRevA.97.052503
Journal or Publication Title:	Phys. Rev. A
Volume:	97
Number:	5
Date:	2018
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	2469-9934
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute for Theoretical Physics
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language DENSITY-MATRIX; N-REPRESENTABILITY; POLYTOPES Multiple languages Optics; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/18654