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Density functional theory for superconductors
International Journal of Quantum Chemistry, 1988A density-functional theory for superconductors at arbitrary temperature is described. It leads to equations of the Kohn-Sham type, which incorporate exchange and correlation effects into the Bogoliubov-de Gennes equations for an inhomogeneous superconductor.
E. K. U. Gross +9 more
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Density Functional Theory [PDF]
, 1994 The subject of quantum chemistry may have reached an impasse. Keeping the discussion to ab initio quantum chemistry we now know how to do very large SCF calculations, thanks to the introduction of the Direct methodology by Almlof[1]. We can also manage to work with good basis sets for such calculations, although I consider that 6–31G* are not good ...
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On the density functional theory [PDF]
Physics of the Solid State, 2012 Based on the theoretical analysis of the Kohn Nobel lecture, three important analytical observa tions regarding the fundamental statements of the density functional theory are presented. It is also noted that the Kohn-Sham equation formally coincides with the Hartree-Fock-Slater equation: both equations have a singleparticle character and differ from ...
M. F. Sarry, A. M. Sarry
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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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