scholarly journals The Density Functional Theory and Beyond: Example and Applications

2021 ◽  
Author(s):  
Mohamed Barhoumi
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemistry ◽  
Density Functional ◽  
Materials Science ◽  
Correlation Energy ◽  
Condensed Matter ◽  
Random Phase ◽  
Condensed Matter Physics ◽  
Functional Theory ◽  
The Density Functional Theory

Density Functional Theory is one of the most widely used methods in quantum calculations of the electronic structure of matter in both condensed matter physics and quantum chemistry. Despite the importance of the density functional theory to find the correlation-exchange energy, but this quantity remains inaccurate. So we have to go beyond DFT to correct this quantity. In this framework, the random phase approximation has gained importance far beyond its initial field of application, condensed matter physics, materials science, and quantum chemistry. RPA is an approach to accurately calculate the electron correlation energy.

Multiple Scattering of Electrons in Condensed Matter Physics: An Overview

1991 ◽  
Vol 253 ◽  
Author(s):  
B.L. Gyorffy
Keyword(s):  
Density Functional Theory ◽  
Multiple Scattering ◽  
Density Functional ◽  
Condensed Matter ◽  
Condensed Matter Physics ◽  
Functional Theory ◽  
Schrödinger’S Equation ◽  
The Density Functional Theory ◽  
Schrödinger's Equation

ABSTRACTThe Multiple Scattering strategy for studying electrons in condensed matter is reviewed. It is emphasized that this approach is effective for the Dirac and Bogoliubov-de Gennes equations, describing relativistic and superconducting quasi-particles respectively, as well as the usual Schrödinger's equation which arises during the implementation of the Density Functional Theory.

Quadrupole polarizabilities and Sternheimer antishielding factors in the density functional theory

1982 ◽  
Vol 60 (2) ◽  
pp. 210-221 ◽  
Author(s):  
M. J. Stott ◽  
E. Zaremba ◽  
D. Zobin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Density ◽  
Closed Shell ◽  
Energy Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Shielding Factor ◽  
The Density Functional Theory

The quadrupole polarizability and Sternheimer antishielding factor have been calculated for selected closed-shell atoms and ions using the density functional theory. In most cases, the results agree favourably with coupled Hartree–Fock calculations. However, for atoms with valence (d-shells the local density approximation used in the calculations is found to be inadequate. Our results suggest that refinements to the exchange-correlation energy functional are required in order to obtain accurate values for the polarizability and shielding factor of (d-shell atoms within a density functional approach.

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>

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

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