关于四中心积分的一个“矩相互作用”性质
On an "interaction by moments" property of four center integrals
摘要：
已知在Hartree Fock近似和TDDFT线性响应中所需的四个中心积分对于Slater型或有限范围的轨道是难以计算的。我们表明，相互不相交的产品对的相互作用可以由它们的时刻，其中有O（N）的相互作用代替。只有相互“接近”的四重轨道需要显式计算，因此总的计算工作量为O（N）。我们提供了一个新的和简洁的证明，这种“时刻的相互作用”的属性。
英文摘要：
The four center integrals needed in the Hartree Fock approximation and in TDDFT linear response are known to be difficult to calculate for orbitals of the Slater type or of finite range. We show that the interaction of pairs of products that do not mutually intersect may be replaced by the interaction of their moments, of which there are O(N). Only quadruplets of orbitals 'close' to one another need an explicit calculation and the total calculational effort therefore scales as O(N). We provide a new and concise proof of this "interaction by moments" property.
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