高斯基函数上筛选三中心库仑积分的紧距离相关估计
A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions
摘要：
提出了三中心两粒子库仑积分的一种新的估计式。我们的估计是准确的某些类的积分，是更有效的比标准的施瓦茨同行由于适当的帐户的距离衰减。虽然它不是一个严格的上限，最大程度的低估可以控制两个可调参数。我们还给出了数值证据的估计的优良的紧密性。使用的估计将导致减少标度的一个和多体电子结构理论的效率提高。
英文摘要：
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance decay. Although it is not a rigorous upper bound, the maximum degree of underestimation can be controlled by two adjustable parameters. We also give numerical evidence of the excellent tightness of the estimator. The use of the estimator will lead to increased efficiency in reduced-scaling one- and many-body electronic structure theories.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
