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    • 3. 发明授权
    • Molecular orbital computing device for elongation method
    • 用于伸长法的分子轨道计算装置
    • US08386193B2
    • 2013-02-26
    • US11663945
    • 2005-09-12
    • Yuriko AokiFeng Long GuJacek KorchowiecAkira Imamura
    • Yuriko AokiFeng Long GuJacek KorchowiecAkira Imamura
    • G06F17/10
    • G06F19/701
    • A molecular orbital computing device, method, program, and a recording medium recorded with the program, capable of computing electronic states at a high speed by an elongation method, are provided. A molecular orbital computing device (1) for determining molecular electronic states by the elongation method implements a localization process of transforming a canonical molecular orbital by an atomic orbital basis into a regional localized molecular orbital by using the formulas expressed by: YCMORLMO=CROCML+U CAORLMO=CAOCMOYCMORLMO where YCMORLMO is a transformation matrix for transforming into a regional localized molecular orbital by a canonical molecular orbital basis, CROCMO+ is a transpose matrix of a matrix representing a canonical molecular orbital by a regional atomic orbital basis, U is a transformation matrix for erasing elements in an off-diagonal block in a density matrix DRO by the regional atomic orbital basis by a Jacobi method, CAORLMO is a matrix representing a regional localized molecular orbital by the atomic orbital basis, and CAOCMO is a matrix representing the canonical molecular orbital by the atomic orbital basis.
    • 提供了能够通过伸长方法高速计算电子状态的记录有程序的分子轨道计算装置,方法,程序和记录介质。 用于通过伸长方法确定分子电子状态的分子轨道计算装置(1)实现了通过原子轨道基础将规范分子轨道转换成区域局部分子轨道的定位过程,其使用由下式表示:YCMORLMO = CROCML + U CAORLMO = CAOCMOYCMORLMO其中YCMORLMO是通过规范分子轨道转换为区域局部分子轨道的转换矩阵,CROCMO +是通过区域原子轨道基础代表规范分子轨道的矩阵的转置矩阵,U是用于 通过Jacobi方法通过区域原子轨道基础在密度矩阵DRO中的非对角线块中擦除元素,CAORLMO是由原子轨道基础表示区域局部分子轨道的矩阵,CAOCMO是表示规范分子轨道的矩阵 以原子轨道为基础。