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Defects in solid-state materials play a central role in determining coherence, stability, and performance in quantum technologies. Although narrowband techniques can probe specific resonances with high precision, a broadband spectroscopic…
We combine ab initio simulations and Raman scattering measurements to demonstrate explicit anharmonic effects in the temperature dependent dielectric response of a NaCl single crystal. We measure the temperature evolution of its Raman…
We show that in any harmonic space, the eigenvalue spectra of the Laplace operator on small geodesic spheres around a given point determine the norm $|\nabla R|$ of the covariant derivative of the Riemannian curvature tensor in that point.…
The virtual detector is a commonly utilized technique to measure the properties of a wavefunction in simulation. One type of virtual detector measures the probability density and current at a set position over time, permitting an…
Based on high-order harmonic generation (HHG) spectra obtained from solving the time-dependent Schrodinger equation for atoms, we established quantitatively that the HHG yield can be expressed as the product of a returning electron wave…
The goal of this paper is to reconstruct spatially distributed dielectric constants from complex-valued scattered wave field by solving a 3D coefficient inverse problem for the Helmholtz equation at multi-frequencies. The data are generated…
With increasing energy the diamagnetic hydrogen atom undergoes a transition from regular to chaotic classical dynamics, and the closed orbits pass through various cascades of bifurcations. Closed orbit theory allows for the semiclassical…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
We describe a simple automated method to extract and quantify transient heterogeneous dynamical changes from large datasets generated in single molecule/particle tracking experiments. Based on wavelet transform, the method transforms raw…
Many post-processing algorithms have been developed in order to better separate the signal of a companion from the bright light of the host star, but the effect of such algorithms on the shape of exoplanet spectra extracted from integral…
This paper, devoted to the study of spectral pollution, contains both abstract results and applications to some self-adjoint operators with a gap in their essential spectrum occuring in Quantum Mechanics. First we consider Galerkin basis…
The linear absorption spectrum of J and H molecular aggregates is studied using the time-dependent Dirac-Frenkel variational principle (TDVP) with the multi-Davydov D2 (mD2) trial wavefunction (Ansatz). Both the electronic and vibrational…
A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR…
In this paper, a generalized finite element method (GFEM) with optimal local approximation spaces for solving high-frequency heterogeneous Helmholtz problems is systematically studied. The local spaces are built from selected eigenvectors…
We construct a structure preserving non-conforming finite element approximation scheme for the bi-harmonic wave maps into spheres equation. It satisfies a discrete energy law and preserves the non-convex sphere constraint of the continuous…
The current-induced vibrational dynamics is a key factor determining the stability of molecular nanojunctions. Beyond conventional Joule heating, a different mechanism caused by nonconservative current-induced forces has been predicted for…
Spectral invariants are quantitative measurements in symplectic topology coming from Floer homology theory. We study their dependence on the choice of coefficients in the context of Hamiltonian Floer homology. We discover phenomena in this…
Vibrational levels of the electronic ground states in dye molecules have not been previously explored at high resolution in solid matrices. We present new spectroscopic measurements on single polycyclic aromatic molecules of…
The motion of chemical bonds within molecules can be observed in real time, in the form of vibrational wavepackets prepared and interrogated through ultrafast nonlinear spectroscopy. Such nonlinear optical measurements are commonly…
The low-frequency range of vibrational spectra is sensitive to collective vibrations of the lattice. In molecular crystals, it can be decisive to identify the structure of different polymorphs, and in addition, it plays an important role on…