A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals

TL;DR

This paper introduces an ab initio Wannier-function-based method for calculating electronic structures of crystalline solids, accurately capturing ground-state properties and band structures within the Hartree-Fock framework, with potential for including electron correlation effects.

Contribution

The paper presents a novel Wannier-function-based approach for Hartree-Fock calculations in solids that rigorously accounts for the infinite nature of crystals and can incorporate electron correlation effects.

Findings

Accurately computes ground-state energies, lattice constants, and bulk moduli for NaCl.

Successfully reproduces Hartree-Fock band structures comparable to conventional methods.

Demonstrates potential to include electron correlation effects in crystalline insulators.

Abstract

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock ground-state energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it is demonstrated for sodium chloride, NaCl, using basis sets close to the Hartree-Fock limit. It is demonstrated that the Hartree-Fock band-structure can easily be recovered with the current approach and agrees with the one obtained from a more conventional Bloch-orbital-based calculation. It is argued that the advantage of the present approach lies in its capability to include electron correlation effects for crystalline insulators by means of well-established quantum chemical procedures.