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The total position-spread tensor: Spin partition
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DOI：10.1063/1.4913734.png)
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摘要
En 中文
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 H-n (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. (c) 2015 AIP Publishing LLC.
Keyword:
DIMENSIONAL HUBBARD-MODEL
METAL-INSULATOR TRANSITIONS
QUANTUM-CHEMISTRY
CODE INTEROPERABILITY
ELECTRON LOCALIZATION
TRANSLATION METHOD
ENTANGLEMENT
ALGORITHM
INTEGRALS
SYSTEMS
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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