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- W1968672246 abstract "We have recently proposed the elongation method which is a novel molecular orbital method at the Hartree–Fock level to calculate the electronic structures of large periodic or aperiodic polymers efficiently. This method has the idea of the successive connection of any fragments to obtain the electronic properties of large molecules with any units. In this approach, the stationary conditions of the electronic states against the size extension have been formulated. Studies for molecular systems have suggested that the elongation technique with the stationary conditions may be applicable to periodic systems described by the crystal orbital. A one-dimensional polymer, a two-dimensional surface, and a three-dimensional crystal with a local disordering part can be treated systematically by introducing the elongation technique into a large extended supercell model. In the present study, we develop a new quantum chemical approach for the study of locally perturbed periodic systems by the ab initio crystal orbital calculation. The description for the methodology of this approach is given in detail. Results of test applications to a perturbed two-dimensional surface are shown. A local adsorption of carbon monoxide on (001) surface composed with magnesium oxide is examined as a sample model to confirm the accuracy of ab initio crystal elongation method. The utility of our method is clarified by an application to the perturbed surface." @default.
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- W1968672246 date "1995-07-08" @default.
- W1968672246 modified "2023-09-26" @default.
- W1968672246 title "A general quantum chemical approach to study the locally perturbed periodic systems: A new development of the <i>ab initio</i> crystal elongation method" @default.
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- W1968672246 doi "https://doi.org/10.1063/1.470100" @default.
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