Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 14, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4994190
Keywords
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Funding
- DFG [Oc35/4-1, SFB749]
- Excellence Cluster (CIPSM) [EXC114]
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We introduce both rigorous and non-rigorous distance-dependent integral estimates for four-center two-electron integrals derived from a distance-including Schwarz-type inequality. The estimates are even easier to implement than our so far most efficient distance-dependent estimates [S. A. Maurer et al., J. Chem. Phys. 136, 144107 (2012)] and, in addition, do not require well-separated chargedistributions. They are also applicable to a wide range of two-electron operators such as those found in explicitly correlated theories and in short-range hybrid density functionals. For two such operators with exponential distance decay [e(-r12) and erfc(0.11 . r(12))/r(12)], the rigorous bound is shown to be much tighter than the standard Schwarz estimate with virtually no error penalty. The non-rigorous estimate gives results very close to an exact screening for these operators and for the long-range 1/r(12) operator, with errors that are completely controllable through the integral screening threshold. In addition, we present an alternative form of our non-rigorous bound that is particularly well-suited for improving the PreLinK method [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 138, 134114 (2013)] in the context of short-range exchange calculations. Published by AIP Publishing.
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