Kinetic equation for electrons in a plasma with strong interion interaction with allowance for exchange correlation of the electrons

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.

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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>

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Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

10.26434/chemrxiv.7732262.v1 ◽

2019 ◽

Author(s):

Mark Iron ◽

Trevor Janes

Keyword(s):

Transition Metal ◽

Density Functional ◽

Computational Cost ◽

Basis Set ◽

Functional Theory ◽

Exchange Correlation ◽

Barrier Heights ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

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Fractional Kinetic Equation Involving Integral Transform

SSRN Electronic Journal ◽

10.2139/ssrn.3328161 ◽

2019 ◽

Author(s):

Altaf Ahmad Bhat ◽

Reeta Chauhan

Keyword(s):

Kinetic Equation ◽

Integral Transform ◽

Fractional Kinetic Equation

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The correlation of the overall rate constant to the dose intensity in the kinetic equation for radio-oxidation of cystine in aqueous solutions

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19673024 ◽

1967 ◽

Vol 32 (8) ◽

pp. 3024-3028

Author(s):

R. Brdička ◽

A. Fojtík

Keyword(s):

Kinetic Equation ◽

Aqueous Solutions ◽

Rate Constant ◽

Dose Intensity

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Deep Impurities with Collision Delay

10.1093/oso/9780198797241.003.0017 ◽

2018 ◽

Author(s):

Klaus Morawetz

Keyword(s):

Wave Function ◽

Kinetic Equation ◽

Elastic Scattering ◽

Response Function ◽

Plasma Oscillation ◽

Impurity Scattering ◽

Fermi Momentum ◽

Screening Length ◽

Plasma Mode ◽

Dissipative Mechanism

The linearised nonlocal kinetic equation is solved analytically for impurity scattering. The resulting response function provides the conductivity, plasma oscillation and Fermi momentum. It is found that virial corrections nearly compensate the wave-function renormalizations rendering the conductivity and plasma mode unchanged. Due to the appearance of the correlated density, the Luttinger theorem does not hold and the screening length is influenced. Explicit results are given for a typical semiconductor. Elastic scattering of electrons by impurities is the simplest but still very interesting dissipative mechanism in semiconductors. Its simplicity follows from the absence of the impurity dynamics, so that individual collisions are described by the motion of an electron in a fixed potential.

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Classical Kinetic Theory

10.1093/oso/9780198797241.003.0003 ◽

2018 ◽

Author(s):

Klaus Morawetz

Keyword(s):

Kinetic Equation ◽

Equation Of State ◽

Mean Field ◽

Ideal Gas ◽

Hydrodynamic Equations ◽

Free Particles ◽

Internal Mechanism ◽

The Mean ◽

Energy Gains ◽

Non Locality

The classical non-ideal gas shows that the two original concepts of the pressure based of the motion and the forces have eventually developed into drift and dissipation contributions. Collisions of realistic particles are nonlocal and non-instant. A collision delay characterizes the effective duration of collisions, and three displacements, describe its effective non-locality. Consequently, the scattering integral of kinetic equation is nonlocal and non-instant. The non-instant and nonlocal corrections to the scattering integral directly result in the virial corrections to the equation of state. The interaction of particles via long-range potential tails is approximated by a mean field which acts as an external field. The effect of the mean field on free particles is covered by the momentum drift. The effect of the mean field on the colliding pairs causes the momentum and the energy gains which enter the scattering integral and lead to an internal mechanism of energy conversion. The entropy production is shown and the nonequilibrium hydrodynamic equations are derived. Two concepts of quasiparticle, the spectral and the variational one, are explored with the help of the virial of forces.

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