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Title
Japanese:FMO-MO法における大規模分子軌道計算 : 解くべき固有値問題の特徴(<特集>行列・固有値問題における線形計算アルゴリズムとその応用) 
English: 
Author
Japanese: 稲富雄一, 梅田宏明, 渡邊寿雄, 櫻井鉄也, 長嶋雲兵.  
English: Yuichi Inadomi, Hiroaki Umeda, Toshio Watanabe, Tetsuya Sakurai, Umpei Nagashima.  
Language Japanese 
Journal/Book name
Japanese:日本応用数理学会論文誌 
English: 
Volume, Number, Page Vol. 15    No. 2   
Published date May 2005 
Publisher
Japanese:日本応用数理学会 
English: 
Conference name
Japanese: 
English: 
Conference site
Japanese: 
English: 
Abstract Characters of generalized eigenvalue problem in FMO-MO method, which is one of the fastest methods to calculate molecular orbitals of large molecules such as proteins, are described in order to solve it efficiently. Fock matrix to solve looks dense, because 7.6% of elements have significant value even for a large molecule. The frontier orbital energies can be estimated from fragment and fragment-pair orbital energy distributions in FMO method, which is performed in FMO-MO calculation, and then the frontier orbitals can be obtained efficiently by the method to solve eigenvalue problem in a specific energy region.

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