The total position-spread tensor: Spin partition
Entity
UAM. Departamento de QuímicaPublisher
American Institute of Physics IncDate
2015-03-07Citation
10.1063/1.4913734
Journal of Chemical Physics 142.9 (2105): 094113
ISSN
0021-9606 (print); 1089-7690 (online)DOI
10.1063/1.4913734Funded by
We thank the University of Toulouse and the French CNRS for financial support. M.E.K. and E.F. acknowledge the ANR-DFG action (ANR-11-INTB-1009 MITLOW PA1360/ 6-1) for their Ph.D. grant. O.B. thanks to the Spanish “Ministerio de Educación, Cultura y Deporte para la Formación de Profesorado Universitario” and the NEXT mobility program. We acknowledge the support of the Erasmus Mundus programme of the European Union (TCCM: FPA 2010-0147). This work was supported by the “Programme Investissements d’Avenir” under the program ANR-11-IDEX-0002-02, reference ANR- 10-LABX-0037-NEXT. Finally, we also thank the HPC resources of CALMIP under the allocation 2011-[p1048]Editor's Version
http://dx.doi.org/10.1063/1.4913734Subjects
Quantum chemistry; Internuclear distances; Low lying electronic state; Position operators; Slater-type orbitals; QuímicaRights
© 2015 AIP Publishing LLCAbstract
The Total Position Spread (TPS) tensor, defined as the second moment cumulant of the position operator, is a key quantity to describe the mobility of electrons in a molecule or an extended system. In the present investigation, the partition of the TPS tensor according to spin variables is derived and discussed. It is shown that, while the spin-summed TPS gives information on charge mobility, the spin-partitioned TPS tensor becomes a powerful tool that provides information about spin fluctuations. The case of the hydrogen molecule is treated, both analytically, by using a 1s Slater-type orbital, and numerically, at Full Configuration Interaction (FCI) level with a V6Z basis set. It is found that, for very large inter-nuclear distances, the partitioned tensor growths quadratically with the distance in some of the low-lying electronic states. This fact is related to the presence of entanglement in the wave function. Non-dimerized open chains described by a model Hubbard Hamiltonian and linear hydrogen chains Hn (n ≥ 2), composed of equally spaced atoms, are also studied at FCI level. The hydrogen systems show the presence of marked maxima for the spin-summed TPS (corresponding to a high charge mobility) when the inter-nuclear distance is about 2 bohrs. This fact can be associated to the presence of a Mott transition occurring in this region. The spin-partitioned TPS tensor, on the other hand, has a quadratical growth at long distances, a fact that corresponds to the high spin mobility in a magnetic system
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Google Scholar:El Khatib, Muammar
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Brea, Oriana
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Fertitta, Edoardo
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Bendazzoli, Gian Luigi
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Evangelisti, Stefano
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Leininger, Thierry
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