Related papers: Capturing anharmonic effects in single vibronic le…
To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg-Teller contribution due to the dependence of the electronic transition dipole moment…
Aims. Infrared (IR) spectroscopy is a powerful tool to study molecules in space. A key issue in such analyses is understanding the effect that temperature and anharmonicity have on different vibrational bands, and thus interpreting the IR…
We explore the influence of an arbitrary external potential perturbation V on the spectral properties of a weakly disordered conductor. In the framework of a statistical field theory of a nonlinear sigma-model type we find, depending on the…
We experimentally disentangle the contributions of different quantum paths in high-order harmonic generation (HHG) from the spectrally and spatially resolved harmonic spectra. By adjusting the laser intensity and focusing position, we…
This paper establishes a theory of nonlinear spectral decompositions by considering the eigenvalue problem related to an absolutely one-homogeneous functional in an infinite-dimensional Hilbert space. This approach is both motivated by…
The present work discusses the impact of vacancy defects in solid high-order harmonic generation. The total energy cutoff of the high-order harmonic spectrum increases as a function of concentration of vacancy defects, and the total…
We propose a harmonic linear response (HLR) method to calculate the phonon dispersion relations of two-dimensional (2D) layers from equilibrium simulations at finite temperature. This HLR approach is based on the linear response of the…
According to the equivalence principal, the long wavelength perturbations must not have any dynamical effect on the short scale physics up to ${\cal O} (k_L^2/k_s^2)$. Their effect can be always absorbed to a coordinate transformation…
High-harmonic spectroscopy is a promising candidate for imaging electronic structures and dynamics in condensed matter by all-optical means and with unprecedented temporal resolution. We investigate harmonic spectra from finite, hexagonal…
Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
The article presents the result of an extended in silico experiment on computational vibrational spectroscopy of graphene molecules performed using the virtual vibrational spectrometer UHF VVS, previously proposed in the first part of the…
We present derivation and implementation of the Multi-Configurational Strong-Field Approximation with Gaussian nuclear Wave Packets (MC-SFA-GWP) -- a version of the molecular strong-field approximation which treats all electronic and…
In this article, we develop and analyse a new spectral method to solve the semi-classical Schr\"odinger equation based on the Gaussian wave-packet transform (GWPT) and Hagedorn's semi-classical wave-packets (HWP). The GWPT equivalently…
Fluctuation in fluorescence emission of immobilized single molecule is typically ascribed to the chromophore's intrinsic structural conformations and the influence of local environmental factors. Despite extensive research over several…
Circular-harmonic spectra are a compact representation of local image features in two dimensions. It is well known that the computational complexity of such transforms is greatly reduced when polar separability is exploited in steerable…
Single-molecule fluorescence spectroscopy is a powerful method that avoids ensemble averaging, but its temporal resolution is limited by the fluorescence lifetime to nanoseconds at most. At the ensemble level, two-dimensional spectroscopy…
The presence of a scattering medium in the imaging path between an object and an observer is known to severely limit the visual acuity of the imaging system. We present an approach to circumvent the deleterious effects of scattering, by…
We investigate anharmonically coupled high- and low-frequency excitations in a planar lattice of adsorbed molecules interacting with phonons of a crystal. Dephasing of high-frequency local vibrations by low-frequency resonance modes is…