Electron sharing and localization in real space for the Mott transition from 
1RDMFT periodic calculations

Baranov, A. I.; Martin Pendas, Angel

doi:10.1007/s00214-017-2125-8

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Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations

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Baranov, A. I.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Baranov, A. I., & Martin Pendas, A. (2017). Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations. Theoretical Chemistry Accounts, 136(9): 96, pp. 1-10. doi:10.1007/s00214-017-2125-8.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002E-06B6-E

Abstract

One-particle reduced density matrix functional theory (1RDMFT) has been applied for the investigation of the real-space picture of the Mott transitions in archetypal hydrogen lattices. The evolution of the degree of electron localization during the transition has been evaluated using electron sharing indices for QTAIM atoms, and the connection between the strength of electronic correlation expressed by the 1RDMFT correlation energy and the degree of electron localization has been analyzed at various stages of transition. The spatial decay of the electron sharing indices in the course of transition has also been evaluated and compared with the results obtained for the Hubbard model and finite cluster calculations.