Results 271 to 280 of about 10,400,724 (310)

Density functional theory for superconductors

International Journal of Quantum Chemistry, 1988
A 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.
, Oliveira, , Gross, , Kohn
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Conceptual Density Functional Theory

Chemical Reviews, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul, De Proft, Frank, Langenaeker, Wilfried   +2 more
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Dispersionless Density Functional Theory

Physical Review Letters, 2009
A new density functional (DF) method is proposed for calculations of intermolecular interaction energies. The exchange-correlation functional was optimized in such a way that the method recovers the interaction energies with the dispersion (including exchange-dispersion) component subtracted and therefore our approach is named the dispersionless DF ...
Katarzyna, Pernal, Rafał, Podeszwa, Konrad, Patkowski, Krzysztof, Szalewicz   +3 more
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A conundrum for density functional theory

Science, 2017
DFT studies may sometimes get the right results for the wrong ...
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Density functional theory

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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Aspects of Density Functional Theory

Philosophical Magazine B, 1984
At the University of North Carolina we began doing research on density functional theory in 1974. The aspects with which we have been involved can be readily identified from the titles of our published papers.1–52 These have included the discussion of the concepts of electronegativity, atom in molecule, and pressure;7,15,19,40 establishment of the long-
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Relativistic density functional theory

2005
In 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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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Annual Review of Physical Chemistry, 2003
▪ Abstract  Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
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Density-Functional Theory of the Band Gap

Physical Review B, 1985
Publisher Summary This chapter discusses the density-functional theory (DFT) of the band gap. Emphasizing the dependence of the density functionals on the number of particles brings out the difference between the highest occupied energy of the (N +1)-particle system and the (N + 1) th level of the N-particle system.
, Sham, , Schlüter
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Overview of Density Functional Theory

1995
In these lectures I will first offer some “warm-up exercises” for density functional theory (DFT), to help prepare the ground for the many interesting papers which will follow. After that I will present some very recent work which promises to allow density functional calculations for systems of very many (103 − 105) atoms.
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