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Distance-dependent Schwarz-based integral estimates for two-electron integrals: reliable tightness vs. rigorous upper bounds.
Maurer SA, Lambrecht DS, Flaig D, Ochsenfeld C. Maurer SA, et al. Among authors: ochsenfeld c. J Chem Phys. 2012 Apr 14;136(14):144107. doi: 10.1063/1.3693908. J Chem Phys. 2012. PMID: 22502501
Chem. 10, 104 (1989)] and our multipole-based integral estimates (MBIE) introduced in 2005 [D. S. Lambrecht and C. Ochsenfeld, J. Chem. Phys. 123, 184101 (2005)]. At the same time the estimates are not only tighter but also much easier to implement, so that we recom …
Chem. 10, 104 (1989)] and our multipole-based integral estimates (MBIE) introduced in 2005 [D. S. Lambrecht and C. Ochsenfeld, …
Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory.
Maurer SA, Lambrecht DS, Kussmann J, Ochsenfeld C. Maurer SA, et al. Among authors: ochsenfeld c. J Chem Phys. 2013 Jan 7;138(1):014101. doi: 10.1063/1.4770502. J Chem Phys. 2013. PMID: 23298022
The estimates are based on our recently introduced QQR approach [S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, J. Chem. Phys. 136, 144107 (2012)], which exploits the asympotic decay of the integral values with increasing bra-ket separation as deduced f …
The estimates are based on our recently introduced QQR approach [S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, J …
166 results