Related papers: Dielectric function with exact exchange contributi…
The exchange contribution, $\Pi_1 ({\bf k}, 0)$, to the static dielectric function in the electron liquid is evaluated exactly. Expression for it is derived analytically in terms of one quadrature. The expression, as presented in Eq. (3) in…
Within generalized linear response theory, an expression for the dielectric function is derived which is consistent with standard approaches to the electrical dc conductivity. Explicit results are given for the first moment Born…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
The exact wave functions, which describe the states of an electron, bound in the image potential, and the magnetic field, which is perpendicular to surface of a metal, are obtained. The correction terms to the energy of an electron in the…
The contribution of the electron-electron interaction to conductivity is analyzed step by step in gated GaAs/InGaAs/GaAs heterostructures with different starting disorder. We demonstrate that the diffusion theory works down to $k_F l\simeq…
The form of an effective electron-electron interaction in a quantum wire with a large static dielectric constant is determined and the resulting properties of the electron liquid in such a one-dimensional system are described. The exchange…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
The Thomas-Fermi (TF) approximation for the static dielectric constant of a three-dimensional electron liquid can be derived from minimizing the TF local-density approximation for the kinetic-energy functional. Here we show that this…
We have investigated the imaginary part of the dielectric function Im(epsilon) of the (113) 3x2 ADI reconstructed surface of silicon. The calculations have been performed for a periodic slab within the plane-wave pseudopotential approach to…
In the first order of the perturbation theory, the correction to the electronic terms of a diatomic molecule is calculated taking into account the Pauli principle.
Improved computation of the dielectric function considering excitonic effects and long wavelength is performed and compared with the nearly free electron band approximation, similarly with the Penn's model case. New expressions for the real…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
The first-order interaction correction to the irreducible polarization function of pristine graphene is studied at arbitrary relation between momentum and frequency. The results are used to calculate the dielectric function and the…
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional thoery, using a real-space representation of the electron wave functions and calculating the dynamics in real time. The…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…