Advances in Quantum Chemistry by J.R. Sabin (Eds.)

By J.R. Sabin (Eds.)

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1994, 100, 8969. S. P. A. Sauer, G. H. F. Diercksen and J. Oddershede, Int. J. , 1991, 39, 667. G. D. Purvis III and R. J. Bartlett, J. Chem. , 1982, 76, 1910. O. Christiansen, H. Koch and P. Jørgensen, Chem. Phys. , 1995, 243, 409. H. Koch, O. Christiansen, P. Jørgensen, A. M. Sanchez de Mera´s and T. Helgaker, J. Chem. , 1997, 106, 1808. H. Larsen, K. Hald, J. Olsen and P. Jørgensen, J. Chem. , 2001, 115, 3015. O. Christiansen, J. Gauss and J. F. Stanton, Chem. Phys. , 1998, 292, 437. O. Christiansen, J.

It is a well-known fact that the sum of the most divergent terms in a perturbation series, when convergent, leads often to remarkably accurate results [9–11]. The GW method, defined by Hedin in 1965 [7] (see also Ref. [8]), accomplishes such a partial sum for S. The GW method is thoroughly reviewed in Aryasetiawan and Gunnarsson (AG) [13] and Aulburn et al. (AJW) [14] in publications through 2000. Much of previous work relies heavily on DFT-zeroth order calculations, and few attempts are made to achieve convergence.

Can we go back to those days, Jens? Happy birthday! What follows can be rightly seen as a (long-delayed) afterthought to our happy Utah sojourns. 2. MOTIVATION When considering truly rigorous, ab initio studies of periodic systems one implicitly adopts a number of criteria that the needed methods and numerical techniques have to satisfy. These are 1. Adoption of a many-body theory that is systematically improvable (at least in principle) and testable for its numerical convergence; 2. Avoidance of unphysical, analytical ‘pathologies’ intrinsic to a particular truncation of the hierarchy of sophistication levels in that theory; 3.

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