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

Albrecht, Martin; Shukla, Alok; Dolg, Michael; Fulde, Peter; Stoll, Hermann

doi:10.1016/s0009-2614(98)00028-1

Cited by 16 publications

(17 citation statements)

References 28 publications

(19 reference statements)

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“…This approach is implemented in the code WANNIER [76][77][78][79][80][81]. By using these Wannier orbitals first attempts has been made to include correlation effects on the full CI level [82].…”

Section: Hartree-fock Calculations For Solidsmentioning

confidence: 99%

The method of increments—a wavefunction-based ab initio correlation method for solids

2006

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An overview of wavefunction-based correlation methods generalised for the application to solids is presented. Those methods based on a preceding Hartree-Fock treatment explicitly calculate the many-body wavefunction in contrast to the density-functional theory which relies on the ground-state density of the system. This review focus on the so-called method of increments where the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments is applied to a great variety of materials, from covalent semiconductors to ionic insulators, from large band-gap materials like diamond to the half-metal -tin, from large molecules like fullerenes over polymers, graphite to three-dimensional solids. Rare-gas crystals where the binding is van der Waals like are treated as well as solid mercury, where the metallic binding is entirely due to correlation. Strongly correlated systems are examined and the correlation driven metal-insulator transition is described at an ab initio level.

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Section: Hartree-fock Calculations For Solidsmentioning

confidence: 99%

The method of increments—a wavefunction-based ab initio correlation method for solids

2006

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“…Even where Wannier functions (WF) were used, they were obtained by a posteriori localization of Bloch orbitals. Recently, we have proposed an approach to the electronic structure of periodic insulators which is formulated entirely in terms of Wannier functions [27][28][29][30] , without using Bloch orbitals in any of the intermediate steps. The theory underlying this approach, which deals with the direct determination of the Hartree-Fock Wannier orbitals of a crystalline insulator, is treated in detail in refs.…”

Section: Introductionmentioning

confidence: 99%

Wannier-function-basedab initioHartree-Fock approach extended to polymers: Applications to the LiH chain andtrans-polyacetylene

1998

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A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being the first application of our approach to one-dimensional systems, this work also demonstrates its applicability to covalent systems. Both minimal as well as extended basis sets were employed in the present study and excellent agreement was obtained with the Bloch orbital based approaches. Cohesive energies, optimized lattice parameters and the band structure are presented. Localization characteristics of the Wannier functions are also discussed.

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“…(18) The solution of the Wannier-Roothaan-Hall equations (18) has been implemented in the wannier program 24,25 and its accuracy was tested in a series of studies. Systematic comparisons were made of groundstate properties and band structures of crystals 25,27 and infinite chains. 28 The basis-set expansion (16) is found to provide a satisfactory accuracy using up to third-nearest-neighbor cells for ionic three-dimensional crystals 14,15,24,25,26,27 as well as covalently bonded and hydrogen-bonded infinite chains.…”

Section: Wannier-roothaan-hall Equationsmentioning

confidence: 99%

A prioriWannier functions from modified Hartree-Fock and Kohn-Sham equations

Buth

2007

Phys. Rev. B

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The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation to Bloch functions. I give a novel and rigorous derivation of the relevant equations by introducing an orthogonalizing potential to ensure the orthogonality among the resulting functions. The properties of these, so-called a priori Wannier functions, are analyzed and the relation of the modified Hartree-Fock equations to the conventional, Bloch-function-based equations is elucidated. It is pointed out that the modified equations offer a different route to maximally localized Wannier functions. Their computational solution is found to involve an effort that is comparable to the effort for the solution of the conventional equations. Above all, I show how a priori Wannier functions can be obtained by a modification of the Kohn-Sham equations of density-functional theory.

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

Cited by 16 publications

References 28 publications

The method of increments—a wavefunction-based ab initio correlation method for solids

The method of increments—a wavefunction-based ab initio correlation method for solids

Wannier-function-basedab initioHartree-Fock approach extended to polymers: Applications to the LiH chain andtrans-polyacetylene

A prioriWannier functions from modified Hartree-Fock and Kohn-Sham equations

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