Phonons and related crystal properties from density-functional perturbation theory
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Cites methods from "Phonons and related crystal propert..."
...Hence H2p is diagonalized, and from its eigenvalues El 9The local field effects can also be included through a direct calculation of the variation of the Hartree potential in response to an electric field as done in density functional perturbation theory (Baroni et al., 2001 and references therein)....
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References
146,533 citations
"Phonons and related crystal propert..." refers background in this paper
...The use of gradient corrections (Becke, 1988; Perdew et al., 1996) to the LDA has become widespread in recent years....
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47,477 citations
"Phonons and related crystal propert..." refers background or methods in this paper
...The LDA is exact in the limit of high density or of a slowly varying charge-density distribution (Kohn and Sham, 1965)....
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...This fact was used by Kohn and Sham (1965) to map the problem of a system of interacting electrons onto an equivalent noninteracting problem....
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...The first problem can be handled by mapping the system onto an auxiliary system of noninteracting electrons (Kohn and Sham, 1965) and by making appropriate approximations along the lines described in the next subsection....
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...In their original paper, Kohn and Sham (1965) proposed the assumption that each small volume of the system (so small that the charge density can be thought to be constant therein) contributes the same exchange-correlation energy as an equal volume of a homogeneous electron gas at the same density....
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...…Cohen, and Martin, 1970) have been made possible over the past ten years by the achievements of density-functional theory (Hohenberg and Kohn, 1964; Kohn and Sham, 1965) and by the development of density-functional perturbation theory (Zein, 1984; Baroni et al., 1987a), which is a method for…...
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45,683 citations
"Phonons and related crystal propert..." refers background in this paper
...The use of gradient corrections (Becke, 1988; Perdew et al., 1996) to the LDA has become widespread in recent years....
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38,160 citations
28,969 citations
"Phonons and related crystal propert..." refers background in this paper
...This fact is a special case of a much more general property of the systems of interacting electrons, known as the Hohenberg and Kohn (1964) theorem....
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...…and Johnson, 1969; Pick, Cohen, and Martin, 1970) have been made possible over the past ten years by the achievements of density-functional theory (Hohenberg and Kohn, 1964; Kohn and Sham, 1965) and by the development of density-functional perturbation theory (Zein, 1984; Baroni et al., 1987a),…...
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