Related papers: Time-dependent electron localization function
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
Electrons colliding with spatially fixed ions in strong laser fields are investigated by solving the time-dependent Schr\"odinger equation. Considering first simple one-dimensional model systems, the mechanisms and energy spectra of fast…
We present a conceptionally different approach to dissect bond-formation processes in metal-driven catalysis using concepts from quantum information theory. Our method uses the entanglement and correlation among molecular orbitals to…
Electron energy-loss spectroscopy (EELS) offers a window to view nanoscale properties and processes. When performed in a scanning transmission electron microscope, EELS can simultaneously render images of nanoscale objects with…
The existence of Anderson localization, characterized by vanishing diffusion due to strong disorder, has been demonstrated in numerous ways. A systematic approach based on the Anderson quantum model of the Fermi gas in random lattices that…
Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
The first 52 fs of a time evolution of the electron density in OCS after an interaction with an intense sub 10 fs laser pulse are studied using the time-dependent density functional theory. The nuclear motion in this linear trimer is…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
Time-resolved ultrafast x-ray scattering is an emerging approach to probe the temporally evolving electronic charge distribution in real-space and in real-time. In this contribution, time-resolved ultrafast x-ray scattering from an…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
The time-dependent local-density approximation (TDLDA) is applied to the optical response of conjugated carbon molecules in the energy range of 0-30 eV, with calculations given for carbon chains, polyenes, retinal, benzene and C_60. The…
The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…
The Equivalent Effect Function (EEF) is defined as having the identical integral values on the control points of the original time series data; the EEF can be obtained from the derivative of the spline function passing through the integral…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
The dynamics of electrons in the presence of a positive ion is considered for conditions of weak electron-electron couping but strong electron-ion coupling. The equilibrium electron density and electric field time correlation functions are…
A fresh approach to the full wave analysis of time evolution of the polarization induced in the electromagnetic scattering from dispersive non magnetic particles is presented. It is grounded on the combination of the Hopfield model for the…
Inelastic scattering of electrons incident on a solid surface is determined by the two properties: (i) electronic response of the target system and (ii) the detailed quantum-mechanical motion of the projectile electron inside and in the…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…
Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more…