Wavefunction-based correlated ab initio calculations on crystalline solids
Condensed Matter
2009-10-31 v1
Abstract
We present a wavefunction-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unoccupied (virtual) single-particle states of the infinite solid in terms of Wannier functions. Electron correlation effects are evaluated by considering virtual excitations from a small region in and around the reference cell, keeping the electrons of the rest of the infinite crystal frozen at the Hartree-Fock level. The method is applied to study the ground state properties of the LiH crystal, and is shown to yield rapidly convergent results.
Cite
@article{arxiv.cond-mat/9905335,
title = {Wavefunction-based correlated ab initio calculations on crystalline solids},
author = {Alok Shukla and Michael Dolg and Peter Fulde and Hermann Stoll},
journal= {arXiv preprint arXiv:cond-mat/9905335},
year = {2009}
}
Comments
6 pages, RevTex, to appear in Phys. Rev. B