DENSITY FUNCTIONALS WITHOUT MESHES AND GRIDS
DENSITY FUNCTIONALS WITHOUT MESHES AND GRIDS
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DOI：
10.1016/0009-2614(93)85656-9
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发表时间：
1993-11-05
影响因子：
2.8
通讯作者：
ALMLOF, J
中科院分区：
文献类型：
--
作者：
ZHENG, YC;ALMLOF, J
我们提出了一种方法，密度泛函计算的基础上完全从传统的电子结构方法已知的运营商的矩阵表示。在基组的限制，我们的结果是相同的网格为基础的求积得到的，但所产生的噪声的数值过程是完全避免的。
We suggest an approach to density functional calculations based entirely on matrix representations of operators known from conventional electronic structure methods. In the basis set limit our results are identical to those obtained with a grid-based quadrature, but the noise arising from the numerical procedure is completely avoided.