Related papers: Impact ionization in GaAs: a screened exchange den…
Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surface computed on the fly from electronic-structure theory.…
The processes of energy gain and redistribution in a dense gas subject to an intense ultrashort laser pulse are investigated theoretically for the case of high-pressure argon. The electrons released via strong-field ionization and driven by…
We investigate the anisotropy of the optical properties of thin Fe films on GaAs(001) from first-principles calculations. Both intrinsic and magnetization-induced anisotropy are covered by studying the system in the presence of spin-orbit…
We investigate the properties of the optical model wave function for light heavy-ion systems where absorption is incomplete, such as $\alpha + ^{40}$Ca and $\alpha + ^{16}$O around 30 MeV incident energy. Strong focusing effects are…
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
If one-electron observables of a many-electron system are of interest, a many-electron dynamics can be represented exactly by a one-electron dynamics with effective potentials. The formalism for this reduction is provided by the Exact…
A fully kinetic simulation approach, treating each plasma component based on the Vlasov equation, is adopted to study the disintegration of an initial density perturbation (IDP) into a number of ion-acoustic solitary waves (IASWs) in the…
Calibrating for direction-dependent ionospheric distortions in visibility data is one of the main technical challenges that must be overcome to advance low-frequency radio astronomy. In this paper, we propose a novel probabilistic,…
In the Projector Augmented Wave (PAW) method, a local potential, basis functions, and projector functions form an All-Electron (AE) basis for valence wave functions in the application of Density Functional Theory (DFT). The construction of…
We examine the effect of laser focusing on the potential of a recently discussed scheme [M.F. Ciappina {\em et al}, Phys. Rev. A 99, 043405 (2019); Las. Phys. Lett. 17, 025301 (2020)] for in situ determination of ultra-high intensities of…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
We present a novel technique to assess the focal volume of petawatt-class lasers at full power. Our approach exploits quantitative measurement of the angular distribution of electrons born in the focus via ionization of rarefied gas, which…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
Negative ion detachment in two-colour laser field is considered within the recent modification of Keldysh model which makes it quantitatively reliable. The general approach is illustrated by calculation of angular differential detachment…
We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to…