Related papers: Time-dependent electron localization function
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H$^-$ ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact-exchange…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate…
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that…
The time-dependent electromagnetic field can results both pair waves and pair particles. It can be for mathematical relations between two functions with identical argument and difference of phases equal to $\pi$. Two examples both the…
The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy-loss and inelastic X-ray scattering spectroscopies in periodic solids. The computation of virtual…
Water is routinely exposed to external electric fields (EFs). Whether, e.g., at physiological conditions, in contact with biological systems, or at the interface of polar surfaces in countless technological and industrial settings, water…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
Time-dependent Fr\"ohlich transformations can be used to derive an effective Hamiltonian for a class of quantum systems with time-dependent perturbations. We use such a transformation for a system with time-dependent atom-photon coupling…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The effects of electromagnetic fields (EMF) have been widely debated concerning their role in chemical reactions. Reactions usually took hours or days to complete, and have been shown to happen a thousand times faster using EMF radiations.…
We develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-structure calculations. Trained on first-principles data…
Important information about strong-field atomic or molecular ionization can be missed when using linearly polarized laser fields. The field strength at which an electron was ionized, or the time during a pulse of the ionization event are…
Understanding how photoexcited electron dynamics depend on electron-electron (e-e) and electron-phonon (e-p) interaction strengths is important for many fields, e.g. ultrafast magnetism, photocatalysis, plasmonics, and others. Here, we…
We investigate plasmon-assisted photoelectron emission using a one-dimensional time-dependent density-functional theory (TDDFT) model. Photoelectron spectra are computed with the time-dependent surface-flux (t-SURFF) method. In addition to…
Using the finite-element discrete variable representation of the nonequilibrium Green's function (NEGF) we extend previous work [K.~Balzer et al., Phys. Rev. A \textbf{81}, 022510 (2010)] to nonequilibrium situations and compute---from the…
In contrary to widely spread view about the substantial delocalization of f electrons in heavy- fermion (h-f) compounds it is argued that h-f phenomena can be understood with localized f electrons. Then the role of crystal-field…
Two-photon free-free transitions in elastic laser-assisted electron-hydrogen collisions are studied in the domain of high scattering energies and low or moderate field intensities, in the third order of perturbation theory, taking into…