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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.
- 出版日期2015-4-21
- 单位美国弗吉尼亚理工大学(Virginia Tech)
