Wavefunction-based correlated ab initio calculations on crystalline solids

Preprint

21 May 1999

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9905335

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.

Keywords

CALCULATIONS ON CRYSTALLINE
AB INITIO CALCULATIONS
CORRELATED AB INITIO
INITIO CALCULATIONS
WAVEFUNCTION BASED

All Related Versions

Version 1, 1999-05-21, ArXiv
Published version: Physical Review B, 60 (8), 5211.

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