Erratum: “Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolution” [J. Chem. Phys. 124, 094109 (2006)]

2006 ◽  
Vol 124 (21) ◽  
pp. 219904 ◽  
Author(s):  
Jing Kong ◽  
Shawn T. Brown ◽  
Laszlo Fusti-Molnar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Efficient Computation ◽  
Functional Theory ◽  
Exchange Correlation ◽  
The Density Functional Theory

Density functional theory of two-dimensional electron–hole complexes

2019 ◽  
Vol 33 (12) ◽  
pp. 1950152
Author(s):  
Alexander A. Vasilchenko
Keyword(s):  
Magnetic Field ◽  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Electron Hole ◽  
Functional Theory ◽  
Exchange Correlation ◽  
The Density Functional Theory ◽  
Number Of Particles

The energy of the two-dimensional electron–hole complex has been calculated in the framework of the density functional theory. We show that the energy of a direct two-dimensional exciton, without taking into consideration the exchange–correlation interaction, is very different from the exact value. We find that the number of particles in the indirect electron–hole complexes decreases with increasing interlayer distance in a strong magnetic field.

scholarly journals Первопринципное иследование полуметаллических свойств сплавов Гейслера Mn-=SUB=-2-=/SUB=-ScZ (Z=Al, Si, P, Ga, Ge, As, In, Sn, Sb)

2021 ◽  
Vol 63 (11) ◽  
pp. 1751
Author(s):  
Д.Р. Байгутлин ◽  
В.В. Соколовский ◽  
О.Н. Мирошкина ◽  
В.Д. Бучельников
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Heusler Alloys ◽  
Metallic State ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Exchange Correlation ◽  
The Density Functional Theory

The properties of Heusler alloys of the Mn2ScZ family (Z = Al, Si, P, Ga, Ge, As, In, Sn, Sb) are investigated within the framework of the density functional theory. The PBE GGA and meta-GGA SCAN functionals were used for approximation of the exchange-correlation interactions. Calculations show that PBE does not predict ideal half-metallic behavior, unlike SCAN. It is shown that at Z = P, Si, a transition from the half-metallic state to the metallic one is observed. This effect can be used to develop tunable spintronic devices.

Current-density dependent exchange-correlation functionals

1996 ◽  
Vol 74 (6) ◽  
pp. 995-997 ◽  
Author(s):  
Axel D. Becke
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
First Principles ◽  
Density Functional ◽  
Chem Phys ◽  
Density Functionals ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Key Words Density ◽  
Natural Way

Previous models for exchange (Becke and Roussel, Phys. Rev. A: 39, 3761 (1989)) and for correlation (Becke, J. Chem. Phys. 88, 1053 (1988)) are, in a simple and natural way, generalized to include explicit dependence on current density J. First-principles incorporation of J into exchange-correlation density functionals, as proposed here, is crucial for further progress in the study of magnetic effects in density-functional theory. Key words: density-functional theory, exchange-correlation functionals, current density.

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

2019 ◽  
Author(s):  
S. Giarrusso ◽  
Paola Gori-Giorgi
Keyword(s):  
Density Functional Theory ◽  
Strong Coupling ◽  
Density Functional ◽  
Correlation Energy ◽  
Order Term ◽  
Strong Coupling Limit ◽  
Local Form ◽  
Coupling Constant ◽  
Functional Theory ◽  
Exchange Correlation

We analyze in depth two widely used definitions (from the theory of conditional probablity amplitudes and from the adiabatic connection formalism) of the exchange-correlation energy density and of the response potential of Kohn-Sham density functional theory. We introduce a local form of the coupling-constant-dependent Hohenberg-Kohn functional, showing that the difference between the two definitions is due to a corresponding local first-order term in the coupling constant, which disappears globally (when integrated over all space), but not locally. We also design an analytic representation for the response potential in the strong-coupling limit of density functional theory for a model single stretched bond.<br>

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