Related papers: Application of the time-dependent surface flux met…
We demonstrate that the microscopic Time-dependent Hartree-Fock (TDHF) theory provides an important approach to shed light on the nuclear dynamics leading to the formation of superheavy elements. In particular, we discuss studying…
We consider a charged particle driven by a time-dependent flux threading a quantum ring. The dynamics of the charged particle is investigated using classical treatment, Fourier expansion technique, time-evolution method, and…
Advancements in digital imaging technologies have sparked increased interest in using multiplexed immunofluorescence (mIF) images to visualise and identify the interactions between specific immunophenotypes with the tumour microenvironment…
Time-frequency representation (TFR) allowing for mode reconstruction plays a significant role in interpreting and analyzing the nonstationary signal constituted of various modes. However, it is difficult for most previous methods to handle…
Photoemission from a solid surface provides a wealth of information about the electronic structure of the surface and its dynamic evolution. Ultrafast pump-probe experiments are particularly useful to study the dynamic interactions of…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…
Photoelectron spectroscopy is a powerful method that provides insight into the quantum mechanical properties of a wide range of systems. The ionized electron wavefunction carries information on the structure of the bound orbital, the ionic…
We present a new method for estimating the total energy radiated by stellar flares in broad-band continua, which assumes a constant emitting area but incorporates a time-dependent temperature evolution. This physically motivated approach…
Modeling of spherical metasurfaces using Generalized Sheet Transition Conditions (GSTCs) and Vector Wave Function (VWF) expansion is presented. The fields internal and external to the metasurface is expanded in terms of spherical VWFs and…
Thermally activated delayed fluorescence (TADF) is a promising route towards high-efficiency, metal-free organic light-emitting diodes (OLEDs). However, the characterization of TADF kinetics in solid-state thin films is often complicated by…
Intense ultrashort laser pulse irradiation of solid targets was systematically investigated at the first-principles level, both theoretically and computationally. In the method, the propagation of a pulsed light through a thin film is…
We present an efficient method for propagating the time-dependent Kohn-Sham equations in free space, based on the recently introduced Fourier contour deformation (FCD) approach. For potentials which are constant outside a bounded domain,…
Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…
We propose computationally efficient methods for estimating stationary multivariate spatial and spatial-temporal spectra from incomplete gridded data. The methods are iterative and rely on successive imputation of data and updating of model…
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-dependent electric and magnetic fields. INQ is a specially…
We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m-HfO$_2$) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic…
X-ray photoelectron diffraction is a powerful tool for determining the structure of clean and adsorbate-covered surfaces. Extending the technique into the ultrafast time domain will open the door to studies as diverse as the direct…
In this work we have calculated excitation energies and photoionization cross sections of Be and Ne in the exact-exchange (EXX) approximation of time-dependent density functional theory (TDDFT). The main focus has been on the frequency…
Photoelectron momentum microscopy is an emerging powerful method for angle-resolved photoelectron spectroscopy (ARPES), especially in combination with imaging spin filters. These instruments record kx-ky images, typically exceeding a full…