Related papers: Vibrational response functions for multidimensiona…
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum effects become significant, necessitating…
We study the coupling of internal electronic excitations to vibrational modes of the external motion of ultracold atoms in an optical lattice. For different ground and excited state potentials the on-site coupling of excitations and…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
The term two-dimensional coherent spectroscopy (2DCS) usually refers to experimental setups where a coherently generated electric field in a sample is recorded over many runs as a function of two time variables: the delay $\tau$ between two…
The nonlinear interaction, due to quantum electrodynamical (QED) effects, between photons is investigated using a wave-kinetic description. Starting from a coherent wave description, we use the Wigner transform technique to obtain a set of…
We experimentally obtained a direct image of the nuclear wave functions of {H_2}^+ by dissociating the molecule via electron attachment and determining the vibrational state using the COLTRIMS technique. Our experiment visualizes the nodal…
The theoretical description of broadband, multimode quantum pulses undergoing a second-order $\chi^{(2)}$-nonlinear interaction can be quite intricate, due to the large dimensionality of the underlying phase space. However, in many cases…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
Multidimensional coherent spectroscopy is a powerful tool to characterize nonlinear optical response functions. Typically, multidimensional spectra are interpreted via a perturbative framework that straightforwardly provides intuition into…
The H + D_2^+(v=0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different…
The purpose of this paper is to investigate experimental and numerical dynamic responses of a preloaded vibro-impacting Hertzian contact under sinusoidal excitation. Dynamic response under random excitation is analysed in the second part of…
The influence of an electron-vibrational coupling on the laser control of electron transport through a molecular wire that is attached to several electronic leads is investigated. These molecular vibrational modes induce an effective…
A number of physically intuitive results for the calculation of multi-time correlations in phase-space representations of quantum mechanics are obtained. They relate time-dependent stochastic samples to multi-time observables, and rely on…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
In the present work, we examine the role of nonlinearity in vibrational resonance (VR) of a forced and damped form of a velocity-dependent potential system. Many studies have focused on studying the vibrational resonance in different…
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
In this work, we study the response of a detector confined in a harmonic oscillator potential when interacting with classical and quantum gravitational fields. The detector response is characterized through transition probabilities between…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…