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  Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study

Theophilou, I., Lathiotakis, N. N., & Helbig, N. (2018). Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study. The Journal of Chemical Physics, 148(11): 114108. doi:10.1063/1.5020978.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-ABD1-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-9313-0
Genre: Journal Article

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1.5020978.pdf (Publisher version), 353KB
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https://dx.doi.org/10.1063/1.5020978 (Publisher version)
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https://arxiv.org/abs/1712.08670 (Preprint)
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 Creators:
Theophilou, I.1, Author              
Lathiotakis, N. N.2, Author
Helbig, N.3, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vass. Constantinou 48, ou_persistent22              
3Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, ou_persistent22              

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 Abstract: We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost “pinned.”

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Language(s): eng - English
 Dates: 2017-12-292018-02-282018-03-202018-03-21
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.5020978
arXiv: 1712.08670
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Project name : We thank Carlos L. Benavides-Riveros for very helpful discussions. N.N.L. acknowledges support from the project “Advanced Materials and Devices” (MIS 5002409) which is implemented under the “Action for the Strategic Development on the Research and Technological Sector,” funded by the Operational Program “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014-2020) and co-financed by Greece and the European Union (European Regional Development Fund). N.H. acknowledges support from an Emmy-Noether grant from Deutsche Forschungsgemeinschaft.
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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 148 (11) Sequence Number: 114108 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226