Journal
CHEMICAL PHYSICS LETTERS
Volume 345, Issue 5-6, Pages 475-480Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(01)00897-1
Keywords
-
Ask authors/readers for more resources
A series of accurate and size-extensive ab initio wavefunction-based methods, i.e., coupled-cluster (CCD, CCSD, LCCD, ACCD. QCISD, and LCCSD) and many-body perturbation theories [MBPT(2) and MBPT(3)], are formulated and implemented for infinitely extended one-dimensional lattices (polymers), by taking account of the periodic boundary conditions. We present the results of initial benchmark calculations and also investigate the spatial spread of electron correlation by plotting the atomic-orbital-based t(1)- and t(2)-amplitudes with respect to a unit cell parameter n. The two-electron integrals and t(2)-amplitudes decay as n(-1) and n(-3), leading to the n(-3) convergence of the lattice summations for correlation energies. (C) 2001 Published by Elsevier Science B.V.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available