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Wavefunction-based correlated ab initio calculations on crystalline solids

Alok Shukla·Michael Dolg·Peter Fulde·Hermann Stoll
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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.

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Alok Shukla, Michael Dolg, Peter Fulde, Hermann Stoll. 1999-05-21. Wavefunction-based correlated ab initio calculations on crystalline solids. https://doi.org/10.1103/physrevb.60.5211

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