Related papers: Multiple orbital effects in laser-induced electron…
We study the ionization dynamics of oriented HeH$^+$ in strong linearly-polarized laser fields by numerically solving the time-dependent Schr\"{o}dinger equation. The calculated photoelectron momentum distributions for parallel orientation…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
Grazing incidence fast atom diffraction (GIFAD or FAD) is a sensitive tool for surface analysis, which strongly relies on the quantum coherence of the incident beam. In this article the influence of the incidence conditions and the…
We describe the results of experiments and simulations performed with the aim of extending photoelectron spectroscopy with intense laser pulses to the case of molecular compounds. Dimer frame photoelectron angular distributions generated by…
Grazing incidence fast atom diffraction at crystal surfaces (GIFAD or FAD) has demonstrated coherent diffraction both at effective energies close to one eV ($\lambda_\perp\approx$ 14 pm for He) and at elevated surface temperatures offering…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
We compare the high-harmonic-generation (HHG) yield driven by a mid-infrared laser in three organic ring-shaped molecules, calculated using time-dependent density-functional theory (TDDFT). We average the yield over the relative orientation…
We have probed the fragmentation dynamics in a bent triatomic molecule, water, a non-planar molecule, methanol, and a planar ring-structured molecule, benzene, using 100 fs duration pulses of linearly and circularly polarized, infrared,…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
Optimising the photoelectrochemical performance of hematite photoanodes for solar water splitting requires better understanding of the relationships between dopant distribution, structural defects and photoelectrochemical properties. Here,…
We show that diffraction intensity into the First Order Laue Zone (FOLZ) of a crystal can have a strong azimuthal dependence, where this FOLZ ring appears solely because of unidirectional atom position modulation. Such a modulation was…
Classical mechanics and Time Dependent Hartree-Fock (TDHF) calculations of heavy ions collisions are performed to study the rotation of a deformed nucleus in the Coulomb field of its partner. This reorientation is shown to be independent on…
The effect of a magnetic field on the characteristics of capacitively coupled radio frequency discharges is investigated and found to be substantial. A one-dimensional particle-in-cell simulation shows that geometrically symmetric…
We develop a novel method for strong-laser-field physics based on the combination of the semiclassical Herman-Kluk propagator and the strong-field approximation and demonstrate its high accuracy on the calculations of photoelectron momentum…
We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…
The optical theorem relates the total scattering cross-section of a given structure with its forward scattering, but does not impose any restrictions on other directions. Strong backward-forward asymmetry in scattering could be achieved by…
Recent measurements on high-order harmonic generation (HHG) from N$_2$ aligned perpendicular to the driving laser polarization [B. K. McFarland {\it el al}, Science {\bf 322}, 1232 (2008)] have shown a maximum at the rotational…
We provide approximate analytic expressions for above-threshold ionization (ATI) transition probabilities and photoelectron angular distributions (PADs). These analytic expressions are more general than those existing in the literature and…
We use the $R$-matrix with time-dependence method to study detachment from F$^-$ in circularly-polarized laser fields of infrared wavelength. By decomposing the photoelectron momentum distribution into separate contributions from detached…
The pair-angle distribution function (PADF) is a three- and four-atom correlation function that can characterise the local angular structure of disordered materials, particles or nanocrystalline materials. The PADF can be measured by x-ray…