Digging into the Exchange-Correlation Energy: The Exchange-Correlation Hole

We adapt the classical Ornstein-Zernike equation for the direct correlation function of classical theory of liquids in order to obtain a model for the exchange-correlation hole based on the electronic direct correlation function. Because we explicitly account for the identical-particle nature of electrons, our result recovers the normalization of the exchange-correlation hole. In addition, the modified direct correlation function is shorted-ranged compared to the classical formula. Functionals based on hole models require six-dimensional integration of a singular integrand to evaluate the exchange-correlation energy, and we present several strategies for efficiently evaluating the exchange-correlation integral in a numerically stable way.

Download Full-text

Inelastic scattering at surfaces and interfaces

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100143560 ◽

1986 ◽

Vol 44 ◽

pp. 392-393

Author(s):

R. H. Ritchie ◽

A. Howie

Keyword(s):

Inelastic Scattering ◽

Surface Properties ◽

Correlation Energy ◽

Condensed Matter ◽

Charged Particles ◽

Condensed Matter Physics ◽

Optical Phonons ◽

Exchange Correlation ◽

Surfaces And Interfaces ◽

Inelastic Interactions

An important part of condensed matter physics in recent years has involved detailed study of inelastic interactions between swift electrons and condensed matter surfaces. Here we will review some aspects of such interactions.Surface excitations have long been recognized as dominant in determining the exchange-correlation energy of charged particles outside the surface. Properties of surface and bulk polaritons, plasmons and optical phonons in plane-bounded and spherical systems will be discussed from the viewpoint of semiclassical and quantal dielectric theory. Plasmons at interfaces between dissimilar dielectrics and in superlattice configurations will also be considered.

Download Full-text

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

10.26434/chemrxiv.10283678.v1 ◽

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>

Download Full-text