The alchemy configuration interaction method. I. The symbolic matrix method for determining elements of matrix operators
The alchemy configuration interaction method. I. The symbolic matrix method for determining elements of matrix operators
复制标题
炼金配置交互方法。
DOI：
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发表时间：
1981
期刊：
影响因子：
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通讯作者：
M. Yoshimine
中科院分区：
文献类型：
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作者：
Bowen Liu;M. Yoshimine
本文提出了一种符号矩阵法，该方法对组态相互作用（CI）计算中出现的哈密顿算子和其他矩阵算子给出了简洁的表示和高效的表达式确定。使用这种方法，与CI计算的总需求相比，矩阵表达式的计算和存储需求变得微不足道。效率是通过利用不同矩阵元素的表达式之间的类比来大大减少显式确定的表达式的数量来实现的。符号矩阵法是完全通用的，不受所考虑的算子的类型或n -粒子基的选择的限制。它可以充分利用任意点群对称性和有序的相互作用空间来降低n -粒子基的维数。此外，该方法为通用的直接CI方法提供了基础，该方法将在即将发表的论文中提出。并与图解酉群方法作了比较。
The symbolic matrix method which gives compact representation and efficient determination of expressions for the Hamiltonian and other matrix operators arising in configuration interaction (CI) calculations is presented. With this method, the computing and storage requirements for matrix expressions become insignificant compared to the total requirements of a CI calculation. The efficiency is achieved by taking advantage of analogies between expressions of different matrix elements to reduce drastically the number of expressions determined explicitly. The symbolic matrix method is completely general, unrestricted by the type of operators considered, or by the choice of n‐particle basis. It can take full advantage of any point group symmetry, and the ordered interacting spaces to reduce the dimension of the n‐particle basis. In addition, the method provides a basis for a general direct CI method which will be presented in a forthcoming paper. A comparison with the graphical unitary group approach is provided.