Theory of self‐consistent electron pairs. An iterative method for correlated many‐electron wavefunctions
Theory of self‐consistent electron pairs. An iterative method for correlated many‐electron wavefunctions
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自洽电子对理论。相关多电子波函数的迭代方法。
DOI：
10.1063/1.432551
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发表时间：
1976
影响因子：
4.4
通讯作者：
W. Meyer
中科院分区：
文献类型：
--
作者：
W. Meyer
提出了一种快速收敛的迭代方法，用于求解Hilbert空间中的多电子薛定谔方程，该空间被限制为在参考函数轨道定义的内部空间之外最多有两个电子的函数。波函数以外部双电子团簇的形式给出，由直接引用基函数的系数和密度矩阵表示。所有的矩阵元素是从广义库仑和交换算子。对于每个迭代周期，每个关联电子对仅需要一个算子。
A rapidly converging iterative method is presented to solve the many‐electron Schrodinger equation within a Hilbert space confined to functions with at most two electrons outside an internal space defined by the orbitals of a reference function. The wavefunction is given in terms of external two‐electron clusters represented by coefficients and density matrices referring directly to the basis functions. All matrix elements are obtained from generalized Coulomb and exchange operators. Only one operator per correlated electron pair is required for each iteration cycle.