Related papers: Simulating Molecular Single Vibronic Level Fluores…
Anisotropic and spatially dispersive graphene patches of arbitrary shape embedded in planarly layered uniaxial media are analyzed using spectral-domain method of moments. Formulation and computational methods for the spectral-domain method…
We present a novel ab-initio single-electron approach to correlated electron dynamics in strong laser fields. By writing the electronic wavefunction as a product of a marginal one-electron wavefunction and a conditional wavefunction, we…
Condensed-phase spectral line shapes encode the strength and timescale of interactions between molecules and their environments, yet these ideas are often difficult to introduce at the undergraduate level due to their reliance on formal…
Simulation of wave propagation in a microearthquake environment is often challenging due to small-scale structural and material heterogeneities. We simulate wave propagation in three different real microearthquake environments using a…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Efficient simulation of photon registrations in single-photon LiDAR (SPL) is essential for applications such as depth estimation under high-flux conditions, where hardware dead time significantly distorts photon measurements. However, the…
A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
In this paper, we analyze two classes of spectral volume (SV) methods for one-dimensional hyperbolic equations with degenerate variable coefficients. The two classes of SV methods are constructed by letting a piecewise $k$-th order ($k\ge…
The detection of fluorescence with submolecular resolution enables the exploration of spatially varying photon yields and vibronic properties at the single-molecule level. By placing individual polycyclic aromatic hydrocarbon molecules into…
We study low-lying excitations in the 1D $S=1$ antiferromagnetic valence-bond-solid (VBS) model. In a numerical calculation on finite systems the lowest excitations are found to form a discrete triplet branch, separated from the…
We demonstrate a prototype light scattering instrument combining a frequency domain approach to the intermediate scattering function from Super-Heterodyning Doppler Velocimetry with the versatility of a standard homodyne Dynamic Light…
We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab…
We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we have preliminary employed to calculate the densities of the…
From the famous classical "simple man" model to the recent multichannel model for polyatomic molecules, this tutorial will guide you through the several landmarks in our understanding of high harmonic generation and high harmonic…
Context. Recent, nonlinear simulations of wave generation and propagation in full-star models have been carried out in the anelastic approximation using spectral methods. Although it makes long time steps possible, this approach excludes…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
The probing of coherent lattice vibrations in solids has been conventionally carried out using time-resolved transient spectroscopy where only the relative oscillation amplitude can be obtained. Using time-resolved X-ray techniques,…
A new combined sub-filter scale turbulence and shock-capturing model is developed for high-order finite volume numerics, extending previous work to unstructured solvers. Block Spectral Stresses (BSS) method relies on the spectra of the…
We propose a wave operator method to calculate eigenvalues and eigenvectors of large parameter-dependent matrices, using an adaptative active subspace. We consider a hamiltonian which depends on external adjustable or adiabatic parameters,…