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The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
This article reviews two currently available analytic models of the dielectric function of a plasma consisting of quantum particles interacting via Coulomb forces, namely the Random Phase Approximation (RPA) and the Standard (Simple)…
We report extensive calculations of the imaginary part of the electron self-energy in the vicinity of the (100) and (111) surfaces of Cu. The quasiparticle self-energy is computed by going beyond a free-electron description of the metal…
Surface plasmon polaritons (SPPs) propagating along a waveguide working electrode are sensitive to changes in local refractive index, which follow changes in the concentration of reduced and oxidised species near the working electrode. The…
A closed-form thermodynamic pole approach,TPA, is developed for average description of the E1 radiative strength functions using the microcanonical ensemble for initial states. A semiclassical description of the collective excitation…
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…
We present a methodology for fitting interatomic potentials to ab initio data, using the particle swarm optimization (PSO) algorithm, needing only a set of positions and energies as input. The prediction error of energies associated with…
The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive…
The pseudopotential method is used to derive electron hole structures in a suprathermal plasma having a regularized $\kappa$ probability distribution function background. The regularized character allows the exploration of small $\kappa$…
We report theoretical values for the unscreened plasma frequencies Omega_p of several Fe pnictides obtained from DFT based calculations within the LDA and compare them with experimental plasma frequencies obtained from reflectivity data.…
The standard (Bose-Einstein/Fermi-Dirac or Maxwell-Boltzmann) distribution from the relativistic ideal gas model is used to study the transverse momentum ($p_{T}$) spectra of identified charged hadrons ($\pi^-$, $\pi^+$, $K^-$, $K^+$, $\bar…
Particle-in-cell (PIC) simulations were performed to study the impact of Coulomb scattering on the performance of argon plasma based thermionic converters. Using a simplified model, studies from the 1970's have concluded that plasma…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Although, for current laser pulse energies, the weakly nonlinear regime of LWFA is known to be the optimal for reaching the highest possible electron energies, the capabilities of upcoming large laser systems will provide the possibility of…
We derive general closed-form analytical expressions for the finite-energy one- and two-electron spectral-weight distributions of an one-dimensional correlated metal with on-site electronic repulsion. Our results also provide general…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
Transverse and longitudinal dielectric permittivity elements are derived for radio frequency waves in a laboratory dipole magnetic field plasma (LDMFP) accounting for the finite ring current radius. The main feature of LDMFP is the fact…