Exchange–Correlation Effects for Noncovalent Interactions in Density Functional Theory

2016 ◽  
Vol 12 (7) ◽  
pp. 3160-3175 ◽  
Author(s):  
A. Otero-de-la-Roza ◽  
Gino A. DiLabio ◽  
Erin R. Johnson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

scholarly journals Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

2003 ◽  
Vol 118 (3) ◽  
pp. 1044-1053 ◽  
Author(s):  
M. van Faassen ◽  
P. L. de Boeij ◽  
R. van Leeuwen ◽  
J. A. Berger ◽  
J. G. Snijders
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

THERMAL PROPERTIES OF THE XB2(X = Ag, Au) COMPOUNDS: A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 27 (12) ◽  
pp. 1350046
Author(s):  
HAVVA BOGAZ OZISIK ◽  
KEMAL COLAKOGLU ◽  
ENGIN DELIGOZ
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Debye Model ◽  
First Principles Calculations ◽  
Correlation Effects ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The thermodynamic properties of AgB 2 and AuB 2 compounds in AlB 2 and OsB 2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) potentials within the generalized gradient approximation (GGA) for modeling exchange-correlation effects, respectively. Specifically, using the quasi-harmonic Debye model, the effects of pressure and temperature, up to 100 GPa and 1400 K, on the bulk modulus, Debye temperature, thermal expansion, heat capacity and the Grüneisen parameter are calculated successfully and trends are discussed.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory

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>

EXCHANGE–CORRELATION KERNEL IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY DERIVED FROM MANY-BODY THEORY

2004 ◽  
Vol 18 (07) ◽  
pp. 1055-1067 ◽  
Author(s):  
K. KARLSSON ◽  
F. ARYASETIAWAN
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Density Functional ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation ◽  
Many Body Theory ◽  
Dependent Density

We derive a simplified Bethe–Salpeter equation for calculating optical absorption based on the assumption of a local electron–hole interaction. The original four-point equation for the kernel is reduced to a two-point one. A connection to the exchange–correlation kernel in time-dependent density functional theory can be established. The resulting fxc is found to be -W/2 where W contains only the short-range (local) part of the Coulomb screened interaction. This simple approximation was successfully applied to optical absorption spectra of some excitonic crystals, reproducing not only the continuum excitons but also the bound ones.

A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

2003 ◽  
Vol 107 (47) ◽  
pp. 10154-10158 ◽  
Author(s):  
So Hirata ◽  
Chang-Guo Zhan ◽  
Edoardo Aprà ◽  
Theresa L. Windus ◽  
David A. Dixon
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Correction Scheme ◽  
Dependent Density
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