Related papers: Vibrational response functions for multidimensiona…
In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their nuclear derivatives along a set of…
We present systematic comparison of three quantum mechanical approaches describing excitation dynamics in molecular complexes using the Time-Dependent variational principle (TDVP) with three increasing sophistication trial wavefunctions…
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…
The coupled dynamics of the scissors mode and the isovector giant quadrupole resonance is studied in a model with separable quadrupole-quadrupole residual interactions. The method of Wigner function moments is applied to derive the…
A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photoelectron/ UV-VIS absorption spectra, as well as time-dependent properties for non-adiabatic vibronic models, going beyond the…
Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource, beyond the role as a mediator for entangling quantum operations on internal degrees of freedom, because of the large available…
The importance of torsion vibration in the transmission of life information is indicated. The localization of quantum torsion state is proved. Following these analyses a formalism on the quantum theory of conformation-electron system is…
Curvilinear kinetic energy models are developed for variational nuclear motion computations including the inter- and the low-frequency intra-molecular degrees of freedom of the formic acid dimer. The coupling of the inter- and…
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
The oscillatory response of nonlinear systems exhibits characteristic phenomena such as multistability, discontinuous jumps and hysteresis. These can be utilized in applications leading, e.g., to precise frequency measurement, mixing,…
The effect of quadrupole-type surface vibrations on the quadrupole response function of heavy nuclei is studied by using a model based on the solution of the linearized Vlasov equation with moving-surface boundary conditions. By using a…
We investigate cooperative phenomena and superradiance for vibrational transitions in polar molecule spectroscopy when a high optical-depth (OD) sample is studied. Such cooperativity comes from the build-up of inter-particle coherence…
The coupled exciton-vibrational dynamics of a 3-site FMO model is investigated using the numerically exact multilayer multiconfiguration time-dependent Hartree approach. Thereby the vibrational mode specific coupling to local electronic…
We investigate how vibration affects molecular photoemission dynamics, through simulations on two-dimension asymmetric model molecules including the electronic and nuclear motions in a fully correlated way. We show that a slight anisotropy…
A semiclassical theory of linear response in finite Fermi systems, based on the Vlasov equation, and its applications to the study of isoscalar vibrations in heavy nuclei are reviewed. It is argued that the Vlasov equation can be used to…
We develop in this article a microscopic version of the successful phenomenological hydrodynamic Bohr-Davydov-Faessler-Greiner (BDFG) model for the collective rotation-vibration motion of a deformed nucleus. The model derivation is not…
Spectral functions are central to link experimental probes to theoretical models in condensed matter physics. However, performing exact numerical calculations for interacting quantum matter has remained a key challenge especially beyond one…
In a two-part publication, we propose and analyze a formal foundation for practical calculations of vibrational mode lifetimes in solids. The approach is based on a recursion method analysis of the Liouvillian. In the first part, we derived…
Analytical results on the correlation functions of strongly correlated many-body systems are rare in the literature and their importance cannot be overstated. We present determinant representations for the space-, time-, and…
We develop the theory of dynamical superradiance -- the collective exchange of energy between an ensemble of initially excited emitters and a single-mode cavity -- for organic materials where electronic states are coupled to vibrational…