Wavefunction-based correlated ab initio calculations on crystalline solids

Details Wavefunction-based correlated ab initio calculations on crystalline solids Wavefunction-based correlated ab initio calculations on crystalline solids

1999-05-21

arxiv.org/abs/cond-mat/9905335v1

Physics

Condensed Matter

6 pages, RevTex, to appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.60.5211

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.

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