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 …