Bands, Bonds, and Boundaries

Johnson, K. H.; SmithJr., F. C.

doi:10.1007/978-1-4684-1890-3_31

Cited by 3 publications

References 14 publications

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Multiple scattering theory beyond the muffin-tin approximation

Williams

2009

Int. J. Quantum Chem.

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Multiple scattering theory appears to be the most efficient means of extracting the chemical and physical implications of the density functional method developed by Slater and by Hohenberg, Kohn and Sham for the study of inhomogeneous many-electron systems. The implications of this approach to electronic exchange and correlation have been obscured by the almost universal use of the muffin-tin approximation in the application of multiple scattering theory. This paper contends that an understanding of the sources of the efficiency of multiple scattering theory leads directly to a particular method of eliminating the muffin-tin approximation.

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Multiple scattering theory beyond the muffin-tin approximation

Williams

2009

Int. J. Quantum Chem.

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Combined fourier transform and discrete variational method approach to the self-consistent solution of the electronic band structure problem within the local density formalism

Zunger

Freeman

2009

Int. J. Quantum Chem.

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This novel approach combines a discrete variational treatment of all potential terms arising from the superposition of the spherical overlapping atomic charge densities with a rapidly convergent Fourier series representation of all multicenter nonspherical potential terms. The basis set consists of the exact numerical atomic valence orbitals, augmented by charge transfer states, virtual atomic states, and single analytic Slater orbitals for increased variational flexibility. The initial potential is a non-muffin-tin overlapping atomic potential including nongradient local density exchange and correlation terms. Full self-consistency is obtained by a procedure that combines an iterative scheme within the superposition model with a self-consistent optimization of the Fourier components of the nonspherical charge density terms. Ground-state properties such as structure factors and cohesive energy are computed. The results for diamond show very good agreement with experiment.Comparison of the results with the Hartree-Fock calculation is discussed.

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Recent Developments in Multiple Scattering Theory and Density Functional Theory for Molecules and Solids

Nesbet

1997

Conceptual Perspectives in Quantum Chemistry

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Bands, Bonds, and Boundaries

Cited by 3 publications

References 14 publications

Multiple scattering theory beyond the muffin-tin approximation

Multiple scattering theory beyond the muffin-tin approximation

Combined fourier transform and discrete variational method approach to the self-consistent solution of the electronic band structure problem within the local density formalism

Recent Developments in Multiple Scattering Theory and Density Functional Theory for Molecules and Solids

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