Related papers: Nuclear-Motion Effects in Attosecond Transient Abs…
The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular…
For a molecule, the two-center interference and the molecular scattering phase of the electron are important for almost all the processes that may occur in a laser field. In this study, we investigate their effects in the transfer of linear…
Warm absorber spectra contain bound-bound and bound-free absorption features seen in the X-ray and UV spectra from many active galactic nuclei (AGN). The widths and centroid energies of these features indicate they occur in outflowing gas,…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
The dynamics of autoionizing Rydberg states of oxygen are studied using attosecond transient absorption technique, where extreme ultraviolet (XUV) initiates molecular polarization and near infrared (NIR) pulse perturbs its evolution.…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
We introduce the association-dissociation model of neutral hydrogen molecule, which is a finite-dimensional cavity quantum electrodynamics model of chemistry with two two-level artificial atoms on quantum dots placed in optical cavities,…
The nucleon spectral function in infinite nuclear matter is calculated in a quantum transport theoretical approach. Exploiting the known relation between collision rates and correlation functions the spectral function is derived…
Photoionization of an atom in the presence of a neighboring atom of different species is studied. The latter first undergoes resonant photoexcitation, leading to an autoionizing state of the diatomic system. Afterwards, the excitation…
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects…
Ultrafast laser excitation can create coherent superpositions of electronic states in molecules and trigger ultrafast flow of electron density on few- to sub-femtosecond time scales. While recent attosecond experiments have addressed…
We calculate the x-ray absorption spectra of liquid water at ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately local field effects. Quantum dynamics of the nuclei is taken into…
We present a non-Hermitian theory of atomic and molecular absorption, which enables computing the absorption spectrum of multi-electron atoms and molecules without using any fitting parameters. We propose a method for optically inducing…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
The electron motion in atoms and molecules is at the heart of all phenomena in nature that occur outside the nucleus. Recently, ultrafast electron and X-ray imaging tools have been developed to image the ultrafast dynamics of matter in real…
Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
Most atomic nuclei exhibit ellipsoidal shapes characterized by quadrupole deformation $\beta_2$ and triaxiality $\gamma$, and sometimes even a pear-like octupole deformation $\beta_3$. The STAR experiment introduced a new…
Theoretical investigations of the hyperfine structure of the hydrogen molecular ion (one electron and two protons) are discussed. The nuclear spin-rotation interaction has been found to be of the same sign as in the hydrogen molecule and…