相关论文: Photoionization of multishell fullerenes studied b…
Photoabsorption spectrum of the Xe@C$_{60}$ endohedral fullerene has been studied using the time-dependent-density-functional-theory (TDDFT), which represents the dynamical polarizability of an interacting electron system by an off-diagonal…
Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (ML-GAP)…
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a…
We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants of range-separated TDDFT, namely the timedependent…
Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…
Photoionization cross section of the fullerene ion C60+ has been calculated within a single-electron approximation and also by using a consistent many-body theory accounting for many-electron correlations.
The photoionization of a two-shell endohedral A@CN1@CN2 is considered. Formulas are presented for cross-sections and angular anisotropy parameters, both dipole and non-dipole. The effect of the fullerenes shell upon photoelectron from atom…
Nonlinear photoionization of dielectrics and semiconductors is widely treated in the frames of the Keldysh theory whose validity is limited to small photon energies compared to the band gap and relatively low laser intensities. The…
We study the interconnection between the results of two qualitatively different approximate calculations of photoionization cross sections, $\sigma_{n\ell}$, for neutral atoms ($A$) or their cations ($A^+$), centrally confined inside a…
By considering photoionization of the C$_{60}$ fullerene, we elucidate the contributions of various classical and quantum physics phenomena appearing in this process. By comparing the results, based on the {\it ab initio} and model…
Photoionization calculations of the endofullerene molecule Cl@$C_{60}$ with an open-shell chlorine atom are performed in the time-dependent local density approximation (TDLDA) based on a spherical jellium model. Cross sections for…
We demonstrate the role played by the fullerene shell in the photoionization and vacancy decay of endohedral atoms A@C60. It is shown, partly in the frame of a rather simple model that describes the fullerene shell, partly using only the…
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…
The probability that photoionization of the caged atom in an endohedral system is accompanied by excitation of the fullerene shell is shown to be close to unity in broad intervals of the photoelectron energies. The result is obtained by…
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…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
We discuss the influence of a single or double fullerenes shell upon photoionization and vacancy decay of an atom, stuffed inside the fullerenes construction. The main manifestations of this influence are additional structures in the…
Counterion adsorption on a flexible polyelectrolyte chain in a spherical cavity is considered by taking a "permuted" charge distribution on the chain so that the "adsorbed" counterions are allowed to move along the backbone. We compute the…
We explore photo-electron spectra (PES) and photo-electron angular distributions (PAD) of C$_{60}$ with time-dependent density functional theory (TDDFT) in real time. To simulate experiments in gas phase, we consider isotropic ensembles of…