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Fast calculation approach to semi-empirical molecular orbital method using real space division method

Igarashi, Takahiro  ; Nakazawa, Tetsuya; Suzuki, Chikashi ; Tsuru, Tomohito   ; Kaji, Yoshiyuki  

The authors have developed a new approach for large-scale systems including over 100,000 atoms to obtain physical strength from the viewpoint of atom-atom bonding energy. In this study, the authors applied this method to SiH$$_{4}$$ molecule and crystalline silica system, and carried out bond order and bonding energy analyses. In this analysis, the developed method offered almost the same analytical accuracy as the first principle method, while its calculation speed was much faster than that of the latter.



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Category:Materials Science, Multidisciplinary



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