<i>GW</i>-approximation energies and Hartree-Fock bands of semiconductors

Hott, R.

doi:10.1103/physrevb.44.1057

Cited by 68 publications

(33 citation statements)

References 39 publications

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“…No further variations of the form of density functional, such as the GW approximation, 57 or attempts to improve the local approximation by including density gradient corrections ͑the generalized gradient approximation͒ ͑Ref. 58͒ were undertaken.…”

Section: Theoretical Methodologymentioning

confidence: 99%

Band structure of strained Gd(0001) films

2002

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The electronic structure of strained and unstrained Gd͑0001͒ surfaces has been studied both theoretically and experimentally with spin-polarized photoemission spectroscopy and spin-polarized inverse photoemission spectroscopy. Good agreement between calculated surface bands and surface-induced features of the spectra provides the basis for a more detailed explanation of the origin of the spin-polarized bands than was previously possible. It has been found that observed relaxation of the expansively strained in-plane crystal lattice constant, of Gd͑0001͒ on Mo͑112͒, significantly affects the electronic structure of the surface.

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Section: Theoretical Methodologymentioning

confidence: 99%

Band structure of strained Gd(0001) films

2002

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“…taking into account the on-site Coulomb interaction U (LDA+U ) [3] or random phase approximation (RPA-LDA) [4]), but their applicability depends on the system involved. Generally, the present DFT-based approaches are not amenable to systematic improvements, although they have seen more and more refinements [5][6][7][8][9].…”

Section: Introductionmentioning

confidence: 99%

Wave-function-basedab initiomethod for metals: Application of the incremental scheme to magnesium

Voloshina

Paulus

2007

Phys. Rev. B

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We apply ab initio quantum-chemical methods to calculate correlation effects on cohesive properties of Mg, thereby extending the method of increments to metallic systems. Metals require special treatment because of two distinct features. Since the conduction bands are only partially filled, we cannot construct well localized orbitals from them. Furthermore we must deal properly with charge screening which obviously is a correlation effect. A starting point for treatment of the many-body correlation effects in solids is a reliable Hartree-Fock self-consistent-field (HF SCF) result for the infinite system. In the case of Mg the HF cohesive energy of the solid is significantly underestimated with respect to the experimental value. Summing up all correlation contributions, we obtain nearly 100 % of the difference between the experimental and HF cohesive energies. Ignoring the correlations, HF model gives rather good agreement with experiment of one lattice parameter (c), but incorrect value for c/a ratio because of too large lattice constant a. Application of the method of increments allows us not only to improve the HF values, giving deviation by about 1 % from experimental values, but also to explain the reason for these changes.

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“…Very often DFT band-structures are, without rigorous theoretical justification, directly identified with the eigenvalue spectrum of the Kohn-Sham (KS) equations. A better theoretical foundation has been achieved using the GW approximation which has been developed for calculating quasi-particle excitations in semiconductors and insulators [4], but still the approximations are not fully controlled.…”

Section: Introductionmentioning

confidence: 99%

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

Albrecht

Shukla

Dolg

et al. 1998

Chemical Physics Letters

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An ab initio Wannier-function-based approach to electronic groundstate 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 groundstate 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.

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GW-approximation energies and Hartree-Fock bands of semiconductors

Cited by 68 publications

References 39 publications

Band structure of strained Gd(0001) films

Band structure of strained Gd(0001) films

Wave-function-basedab initiomethod for metals: Application of the incremental scheme to magnesium

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

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