Wavefunction-based correlated ab initio calculations on crystalline solids

摘要

We present a wavefunction-based approach to correlated ab initio calculationson crystalline insulators of infinite extent. It uses the representation of theoccupied and the unoccupied (virtual) single-particle states of the infinitesolid in terms of Wannier functions. Electron correlation effects are evaluatedby considering virtual excitations from a small region in and around thereference cell, keeping the electrons of the rest of the infinite crystalfrozen at the Hartree-Fock level. The method is applied to study the groundstate properties of the LiH crystal, and is shown to yield rapidly convergentresults.