Related papers: Simulating Molecular Single Vibronic Level Fluores…
We present a detailed study of the dynamics of electronic wavepackets in Fibonacci semiconductor superlattices, both in flat band conditions and subject to homogeneous electric fields perpendicular to the layers. Coherent propagation of…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We measure molecular vibrations with femtometer precision using time-resolved x-ray absorption spectroscopy. For a demonstration, a Raman process excites the A$_{1g}$ mode in gas-phase SF$_6$ molecules with an amplitude of $\approx50$ fm,…
The detection of electron motion and electronic wavepacket dynamics is one of the core goals of attosecond science. Recently, choosing the nitric oxide (NO) molecule as an example, we have introduced and demonstrated a new experimental…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
We develop a formalism based on a time-dependent wave-function ansatz to study correlations of photons emitted from a collection of two-level quantum emitters. We show how to simulate the system dynamics and evaluate the intensity of the…
Single molecule Raman spectroscopy provides information on individual molecules with vibrational-level resolution. The unique mechanisms leading to the huge Raman cross-section enhancement necessary for single molecule sensitivity are under…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…
Two-photon UV-photolysis of hydrogen sulfide molecules is applied to produce hydrogen molecules in highly excited vibrational levels in the \X\ electronic ground state, up to the dissociation energy and into the quasibound region.…
A numerical model is proposed to compute the eigenmodes and the forced response of multilayered elastic spheres. The main idea is to describe analytically the problem along the angular coordinates with spherical harmonics and to discretize…
The multimode Brownian model with nonlinear system-bath coupling offers a flexible framework for studying both intra- and intermolecular vibrational modes in condensed-phase molecular systems. This approach allows us to calculate linear and…
We investigate the vibrational properties of Pt- and Pd-phthalocyanine (PtPc and PdPc) molecules on Ag(111) with high resolution electron energy loss spectroscopy (HREELS). In the monolayer regime, both molecules exhibit long range order.…
In this work we set up a model Hamiltonian to study the excited state quantum dynamics of 1,1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional symmetry operation leading to equivalent minima on the potential…
Raman spectroscopy is a widely used, powerful, and nondestructive tool for studying the vibrational properties of bulk and low-dimensional materials. Raman spectra can be simulated using first-principles methods, but due to the high…
The generalized pseudospectral method is employed for the accurate calculation of eigenvalues, densities and expectation values for the spiked harmonic oscillators. This allows \emph{nonuniform} and \emph{optimal} spatial discretization of…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
The absorption spectrum of CO$_2$ in the wavelength range 120\,nm --- 160\,nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled PESs of five singlet valence electronic states and the coordinate…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled…
We present a high order perturbation approach to quantitatively calculate spectral densities in three distinct steps starting from the model Hamiltonian and the observables of interest. The approach is based on the perturbative continuous…
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic…