Fourier representation methods for Moller-Plesset perturbation theory in one-dimensionally periodic systems

The Fourier representation method developed by Flamant and the present authors for systems periodic in one dimension is used for the first time in ab initio studies that include many-body computations of electron correlation effects. Second-order corrections to the restricted Hartree-Fock energy and energy band gaps are computed in the Moller-Plesset scheme. Systems investigated include H-2, Be, and LiH chains, and comparison is made with direct-space extended-system and oligomer computations. The results confirm the validity of the methods used and illustrate the improvement in convergence relative to direct-space computations. (c) 2006 Elsevier B.V. All rights reserved.