Related papers: Impact ionization in GaAs: a screened exchange den…
In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of…
A systematic expression quantifying the wave energy skewing phenomenon as a function of the mechanical characteristics of a non-isotropic structure is derived in this study. A structure of arbitrary anisotropy, layering and geometric…
We report the first predictions of elliptic flow ($v_2$) of identified hadrons at mid-rapidity ($|y| <$ 1.0) in Au+Au collisions at $E_{lab} =$ 6.7, 8, 11, and 25 A GeV using the Parton Hadron String Dynamics (PHSD) model. The transverse…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…
The semilocal meta generalized gradient approximation (MGGA) for the exchange-correlation functional of Kohn-Sham (KS) density functional theory can yield accurate ground-state energies simultaneously for atoms, molecules, surfaces, and…
Spin effects in above-threshold ionization of hydrogenlike highly charged ions in super-strong laser fields are investigated. Spin-resolved ionization rates in the tunneling regime are calculated by employing two versions of a relativistic…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Aims. This work reports radiative transition rates and electron impact excitation collision strengths for levels of the 3s23p, 3s3p2, 3s24s, and 3s23d configurations of Siii. Methods. The radiative data were computed using the…
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…
We have calculated the electron impact partial and total ionization cross sections of important gaseous targets, such as Trifluoromethane (CHF$_3$), 1,1,1,2-Tetrafluoroethane $(\mathrm{C_2H_2F_4})$ or R134a, 1,1,1-Trifluoroethane…
Application of the convergent close-coupling (CCC) method to electron-impact ionization of the ground state of atomic hydrogen is considered at incident energies of 15.6, 17.6, 20, 25, 27.2, 30, 54.4, 150 and 250 eV. Total through to fully…
The irradiation with fast ions with kinetic energies of > 10 MeV leads to the deposition of a high amount of energy along their trajectory (up to several ten keV/nm). The energy is mainly transferred to the electronic subsystem and induces…
We analyze atomic structures of plasma embedded aluminum (Al) atom and its ions in the weakly and strongly coupling regimes. The plasma screening effects in these atomic systems are accounted for using the Debye and ion sphere (IS)…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
The GaAs/GaAsN interface band offset is calculated from first principles. The electrostatic potential at the core regions of the atoms is used to estimate the interface potential and align the band structures obtained from respective bulk…
Spin wave frequencies are observed in ultra-thin Fe/GaAs(100) films at temperatures where the spontaneous zero field magnetization is zero. The films exhibit good cyrstalline structure, and the effect of magnetic anisotropies is apparent…
Impact ionization coefficients of anisotropic monoclinic $\beta $-Ga$_{2}$O$_{3}$ are estimated along four crystallographic directions and the plot for the $\left[ 010 \right]$ direction is shown. The approximation models were fitted to…
We present a theoretical model for atomic hydrogen ionization by electron impact in the instantaneous approximation and the more accurate non-instantaneous approach using the methods of Quantum Electrodynamics, for the binary coplanar and…