相关论文: Modeling Molecular J and H Aggregates using Multip…

The arched field lines forming coronal arcades are often observed to undulate as magnetohydrodynamic (MHD) waves propagate both across and along the magnetic field. These waves are most likely a combination of resonantly coupled fast…

We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…

Diffusive molecular dynamics is a novel model for materials with atomistic resolution that can reach diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy…

The study of highly charged ions offers a unique platform for probing the breakdown of non-relativistic theory under the influence of extreme electromagnetic environments. Here, we investigate the photoabsorption of highly charged ions…

This work presents a computational framework for studying reaction dynamics via wavepacket propagation, employing the multiconfiguration time-dependent Hartree (MCTDH) method and its multilayer extension (ML-MCTDH) as the core…

Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…

An analytical theory is presented for the damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. The system is treated classically, with the substrate modeled as a semi-infinite elastic continuum and…

Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…

An extensive survey of the D2 absorption spectrum has been performed with the high-resolution VUV Fourier-transform spectrometer of the DESIRS beamline at the SOLEIL synchrotron. The frequency range of 90 000-119 000 cm-1 covers the full…

The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…

We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial…

A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…

We propose experimentally feasible ways to probe universal features of absorbing phase transitions from two different approaches, both based on numerical validations. On one hand, we numerically study a probability distribution of…

We calculate the leading term in the low-energy absorption cross section for an arbitrary partial wave of the dilaton field by a stack of many coincident D3-branes. We find that it precisely reproduces the semiclassical absorption cross…

We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries $C_{2v}$, and $C_{2h}$. For the calculations of linear optical absorption spectra, we employed both…

The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…

We provide a theoretical foundation for the statistical approach for computing the absorption properties of particles in the Rayleigh domain. We present a general method based on the Discrete Dipole Approximation (DDA) to compute the…

We study the time evolution of wavepackets of non-interacting electrons in a two-dimensional disordered system in strong magnetic field. For wavepackets built from states near the metal-insulator transition in the center of the lowest…

The frequency-dependent conductivity is studied for the one-dimensional Hubbard model, using a selection rule, the Bethe ansatz, and symmetries associated with conservation laws. For densities where the system is metallic the absorption…

Particle dynamics in Earth's outer radiation belt can be modelled using a diffusion framework, where large-scale electron movements are captured by a diffusion equation across a single adiabatic invariant, $L^{*}$ $``(L)"$. While ensemble…