A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
arXiv:cond-mat/9803379 · doi:10.1016/S0009-2614(98)00028-1
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.
arXiv comment15 Pages, LaTex, 1 postscript figure (included), to appear in Chem. Phys. Letters (1998)
References in corpus (8)
- Cohesive energies of cubic III-V semiconductors
- Influence of electron correlations on ground-state properties of III-V semiconductors
- Correlation effects in ionic crystals: I. The cohesive energy of MgO
- A Quantum Chemical Approach to Cohesive Properties of NiO
- Electron correlations for ground state properties of group IV semiconductors
- Correlation effects in MgO and CaO: Cohesive energies and lattice constants
- Cohesive properties of alkali halides
- Correlated ab-initio calculations for ground-state properties of II-VI semiconductors
Cited by in corpus (6)
- Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O
- A Wannier function based ab initio Hartree-Fock approach extended to polymers: applications to the LiH chain and trans-polyacetylene
- Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl
- A Wannier-function-based ab initio Hartree-Fock study of polyethylene
- Ab initio Hartree-Fock computation of electronic static structure factor of crystalline insulators: benchmark results on LiF
- A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations