相关论文: Modeling Molecular J and H Aggregates using Multip…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
Device-to-device (D2D) underlaid cellular network, enabled with radio frequency energy harvesting (RFEH), and enhanced interference management schemes is a promising candidate to improve spectral and energy efficiency of next generation…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
We undertake a semiclassical analysis of the spectral properties (modulations of photoabsorption spectra, energy level statistics) of a simple Rydberg molecule in static fields within the framework of Closed-Orbit/Periodic-Orbit theories.…
We have performed systematic large-scale all-electron correlated calculations on boron Bn, aluminum Aln and magnesium Mgn clusters (n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were…
Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
The frequency-dependent conductivity is studied for both the one-dimensional Hubbard model and a model of spinless fermions, using a selection rule, the Bethe ansatz energy eigenstates, and conformal invariance. For densities where the…
Dilated convolution, which expands the receptive field by inserting gaps between its consecutive elements, is widely employed in computer vision. In this study, we propose three strategies to improve individual phases of dilated convolution…
The method of the envelope Hamiltonian [K. Toyota, U. Saalmann, and J. M. Rost, New J. Phys. {\bf 17}, 073005~(2015)] is applied to further study a detachment dynamics of a model negative ion in one-dimension in high-frequency regime. This…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
When analyzing the broadband absorption spectrum of liquid water (10^10 - 10^13 Hz), we find its relaxation-resonance features to be an indication of Frenkel's translation-oscillation motion of particles, which is fundamentally inherent to…
Dielectric spectra are typically obtained in molecular dynamics (MD) simulations by analyzing the fluctuations, in the absence of an applied electric field, of the total dipole moment of the simulation box. We compare this standard method…
The spectrum of electromagnetic collective excitations in Dirac semimetals placed in a quantizing magnetic field is considered. We have found the Landau damping regions using the energy and momentum conservation law for allowed transitions…
We consider a stochastic aggregation model on Z^d. Start with particles located at the vertices of the lattice, initially distributed according to the product Bernoulli measure with parameter \mu. In addition, there is an aggregate, which…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…
Rydberg atom-based radio frequency electromagnetic field sensors are drawing wide-spread interest because of their unique properties, such as small size, dielectric construction, and self-calibration. These photonic sensors use lasers to…
Dispersion of collective excitations in fluid Hydrogen along the isothermal line T=2500~K, including the region of molecular-to-atomis fluid transition, is studied by ab initio molecular dynamics (AIMD) simulations. The obtained density…