Related papers: Vibrational response functions for multidimensiona…
We theoretically propose a multidimensional high-harmonic echo spectroscopy technique which utilizes strong optical fields to resolve coherent electron dynamics spanning an energy range of multiple electron Volts. Using our recently…
This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory.…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
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 investigate a method to extract response functions (dynamical polarisabilities) directly from a bound-state approach applied to calculations of perturbation-induced reactions. The use of a square-integrable basis leads to a response in…
Understanding the effects of vibrations in electron transfer (ET) dynamics and optical spectroscopies is essential to precisely interpret the role of decoherence, especially for systems embedded in solvents. In this work, we study the…
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…
Coherent multidimensional spectroscopy enables detailed investigations of vibronic effects in molecular and solid-state systems. We present explicit analytical expressions for multidimensional nonlinear response functions in the presence of…
Vibrational dynamics of adsorbates near surfaces plays both an important role for applied surface science and as model lab for studying fundamental problems of open quantum systems. We employ a previously developed model for the relaxation…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
The fast dynamics of molecular polaritonics is scrutinized theoretically through the implementation of two-dimensional spectroscopy protocols. We derive conceptually simple and computationally efficient formulas to calculate two-dimensional…
The coupled dynamics of low lying modes, including the scissors mode, and various giant quadrupole resonances are studied with the help of the Wigner Function Moments method generalized to take into account spin degrees of freedom.…
The computation of dynamical response functions is central to many problems in condensed matter physics. Owing to the rapid growth of quantum correlations following a quench, classical methods face significant challenges even if an…
The coupled dynamics of the scissors mode and the isovector giant quadrupole resonance are studied using a generalized Wigner function moments method taking into account pair correlations. Equations of motion for angular momentum,…
A semiclassical model based on the solution of the Vlasov equation for finite systems with a sharp moving surface has been used to study the isoscalar quadrupole and octupole collective modes in heavy spherical nuclei. Within this model, a…
The time-development of photoexcitations in molecular aggregates exhibits specific dynamics of electronic states and vibrational wavefunction. We discuss the dynamical formation of entanglement between electronic and vibrational degrees of…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
Low-energy vibrational excitations associated with the fluctuation of quadrupole deformed shapes are discussed within the frame of state-of-the-art Configuration Interaction calculations, actually performed via the Quasi-particle Vacua…
We demonstrate that the coupling of excitonic and vibrational motion in biological complexes can provide mechanisms to explain the long-lived oscillations that have been obtained in non linear spectroscopic signals of different…
This work presents a new coupled array of frequency-adaptive Duffing oscillators. Based on learning rules, the natural frequency of each oscillator changes with the external excitation to achieve the frequency-adaptive capability in the…