Shinya Nishino

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A transferable tight-binding parametrization procedure for extended Hückel approximation is proposed, with the charge self-consistent scheme, that could be applied to the quantum molecular dynamics (MD) simulation for long-time dynamics of large-scale systems. In this procedure, either a target molecule is divided into small molecules or another realistic(More)
A determination procedure of transferable tight-binding parameters of extended Hückel approximation with charge self-consistency is explained, which is applicable to both molecules and crystalline solids. The parameters are adjusted by optimizing evaluation functions, compared with reference results of energy levels or band structure calculated by, for(More)
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