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Relativistic Density Functional Theory
2003In these lectures on relativistic density functional theory I had the choice to provide a kind of survey, or to concentrate on a few specific aspects in greater detail. I chose the first option. In order to give you the opportunity to fill in the (often gory) details, I will distribute a list of references, augmented by suitable comments on the ...
Eberhard Engel, Reiner M. Dreizler
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2001
Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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1991
Density functional theory has had a major impact on electronic-structure calculations. The emphasis has been on ground-state properties of solids in particular. It has given these calculations a sounder theoretical basis than they had previously, when they depended to a considerable extent on model potentials. The theory has also been widely applied to
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Density functional theory has had a major impact on electronic-structure calculations. The emphasis has been on ground-state properties of solids in particular. It has given these calculations a sounder theoretical basis than they had previously, when they depended to a considerable extent on model potentials. The theory has also been widely applied to
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Density Cumulant Functional Theory
The Journal of Chemical Physics, 2006Starting point is the energy expectation value as a functional of the one-particle density matrix γ and the two-particle density cumulant λ2. We decompose γ into a best idempotent approximation κ and a correction τ, that is entirely expressible in terms of λ2.
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The density in density functional theory
Journal of Molecular Structure: THEOCHEM, 2010Abstract The paper begins with the definition of the electron density given by Schrodinger in 1926 and traces its use and many applications directed at the understanding of the properties of matter to its present day role in density functional theory and the development of the quantum mechanics of an open system.
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Density-Functional Perturbation Theory
2005The calculation of vibrational properties of materials from their electronic structure is an important goal for materials modeling. A wide variety of physical properties of materials depend on their lattice-dynamical behavior: specific heats, thermal expansion, and heat conduction; phenomena related to the electron‐phonon interaction such as the ...
GIANNOZZI, Paolo, BARONI S.
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2016
We present an introduction to Density Functional Theory. We discuss briefly the Kohn–Sham functional, the local density approximation, and some more sophisticated implementations of the theory. We present some computational examples and show how the theory can be used to provide information needed to study electron transport, focusing on the ...
Massimo V. Fischetti +1 more
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We present an introduction to Density Functional Theory. We discuss briefly the Kohn–Sham functional, the local density approximation, and some more sophisticated implementations of the theory. We present some computational examples and show how the theory can be used to provide information needed to study electron transport, focusing on the ...
Massimo V. Fischetti +1 more
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Embedding wave function theory in density functional theory
The Journal of Chemical Physics, 2006We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial ...
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1985
The orbital approximation means that an electron is described by a “cloud”, called orbital. In this “cloud” the probability that the electron is just there, depends upon the coordinates x, y and z. Another electron is described by a similar cloud.
Einar Lindholm, L. Åsbrink
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The orbital approximation means that an electron is described by a “cloud”, called orbital. In this “cloud” the probability that the electron is just there, depends upon the coordinates x, y and z. Another electron is described by a similar cloud.
Einar Lindholm, L. Åsbrink
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