Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field

Orimoto, Yuuichi; Gu, Feng; Korchowiec, Jacek; Imamura, Akira; Aoki, Yuriko

doi:10.1007/s00214-009-0662-5

Cited by 13 publications

(5 citation statements)

References 57 publications

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“…Yu 575 Pomogaeva et al 576 at the RHF/6-311G level with ECP/VDZ for chalcogen atoms (S, Se and Te) studied series of benzo-2,1,3-chalcogendiasoles ribbon oligomers (up to 15 units). At the unrestricted PM3 level, Orimoto et al 577 calculated a pyrrole-based spinpolarized molecular wire containing 1-pyrrolylphenyl nitronyl nitroxide with oligothiophene units under the influence of an applied electric field. Yan et al 578 computed mesoÀmeso-linked metalloporphyrin oligo-mers up to 22 units at RHF/6-31G (ECP/VDZ for metals Mg, Zn and Ni).…”

Section: Solid-state Applicationsmentioning

confidence: 99%

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

et al. 2011

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Theoretical chemists have always strived to perform quantum mechanics (QM) calculations on larger and larger molecules and molecular systems, as well as condensed phase species, that are frequently much larger than the current state-of-the-art would suggest is possible. The desire to study species (with acceptable accuracy) that are larger than appears to be feasible has naturally led to the development of novel methods, including semiempirical approaches, reduced scaling methods, and fragmentation methods. The focus of the present review is on fragmentation methods, in which a large molecule or molecular system is made more computationally tractable by explicitly considering only one part (fragment) of the whole in any particular calculation. If one can divide a species of interest into fragments, employ some level of ab initio QM to calculate the wave function, energy, and properties of each fragment, and then combine the results from the fragment calculations to predict the same properties for the whole, the possibility exists that the accuracy of the outcome can approach that which would be obtained from a full (nonfragmented) calculation. It is this goal that drives the development of fragmentation methods. Disciplines Chemistry CommentsReprinted (adapted) with permission from Chemical Reviews 112 (2012): 632,

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Section: Solid-state Applicationsmentioning

confidence: 99%

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

et al. 2011

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“…Furthermore, elongation single configuration interaction (elongation-SCI) 94 and DFT (elongation-DFT) 39,48 are also now available. In addition the open-shell elongation method at UHF and ROHF levels is established at both semi-empirical 95,96 and ab initio levels of theory and now applicable for highest spin state calculations though intermediate spin state calculations are in progress. To make the elongation method more applicable to metal included systems like metalloporphyrin, the relativistic effect on heavy atoms is incorporated into the elongation method based on the third-order Douglas-Kroll-Hess approximation 97,98 incorporated in the SCF interacting space, allowing us to perform relativistic all-electron HF calculations with linear scaling.…”

Section: Discussionmentioning

confidence: 99%

An elongation method for large systems toward bio-systems

Aoki

2012

Phys. Chem. Chem. Phys.

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The elongation method, proposed in the early 1990s, originally for theoretical synthesis of aperiodic polymers, has been reviewed. The details of derivation of the localization scheme adopted by the elongation method are described along with the elongation processes. The reliability and efficiency of the elongation method have been proven by applying it to various models of bio-systems, such as gramicidin A, collagen, DNA, etc. By means of orbital shift, the elongation method has been successfully applied to delocalized π-conjugated systems. The so-called orbital shift works in such a way that during the elongation process, some strongly delocalized frozen orbitals are assigned as active orbitals and joined with the interaction of the attacking monomer. By this treatment, it has been demonstrated that the total energies and non-linear optical properties determined by the elongation method are more accurate even for bio-systems and delocalized systems like fused porphyrin wires. The elongation method has been further developed for treating any three-dimensional (3D) systems and its applicability is confirmed by applying it to entangled insulin models whose terminal is capped by both neutral and zwitterionic sequences.

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“…As already discussed, Sugawara et al applied this strategy to construct a variety of spin-polarized donors based on amino groups, pyrrole, and other tetrathiafulvalene derivatives, 61,[92][93][94][95][96][97][98][99][100][101][102][103][104] and showed that this type of compounds can exhibit coexisting conductivity and magnetism, as illustrated with molecules 9a, b, resulting from a combination of the bis-ethylenedithiotetraselenafulvalene (ESBN) donor and the nitronyl nitroxide (NN) radical (Fig. 7).…”

Section: (I) Shi Radical With a Radical Fragment Weakly Interacting W...mentioning

confidence: 99%