Related papers: Non-Markovian Vibrational Relaxation Dynamics at S…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
Resonances between excitonic transitions and nuclear coordinates have been shown to drive a variety of excited-state dynamical phenomena in molecular systems. Here, we report mixed quantum--classical simulations showing similar resonances…
We present a density matrix-based time dependent projection operator formalism to calculate the beyond mean-field dynamics of systems with non-Markovian local baths and one-to-all interactions. Such models encapsulate the physics of…
The intramolecular vibrational relaxation dynamics of formic acid and its deuterated isotopologues is simulated on the full-dimensional potential energy surface of Richter and Carbonniere [F. Richter and P. Carbonniere, J. Chem. Phys., 148,…
In this paper we present a new regularized electric flux volume integral equation (D-VIE) for modeling high-contrast conductive dielectric objects in a broad frequency range. This new formulation is particularly suitable for modeling…
We study the dynamics of the biased sub-Ohmic spin-boson model by means of a time-dependent variational matrix product state (TDVMPS) algorithm. The evolution of both the system and the environment is obtained in the weak- and the…
When a quantum system couples strongly to multiple baths then it is generally no longer possible to describe the resulting system dynamics by simply adding the individual effects of each bath. However, capturing such multi-bath system…
We have determined the vibrational properties of a sodium tetrasilicate (Na$_{2}$Si$_{4}$O$_{9}$) glass model generated by molecular dynamics simulations. The study has been carried out using a classical valence force fields approach as…
The forced-vibration response of a simply-supported isotropic thick-walled hollow elastic circular cylinder subjected to two-dimensional harmonic standing-wave excitations on its curved surfaces is studied within the framework of linear…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
By numerical integration, we study the relaxation dynamics of degenerate harmonic oscillator modes dispersively coupled to particle positions. Depending on whether the effective inertial potential induced by the oscillators keep the…
Manifestly Markovian closures for the interaction of two-dimensional inhomogeneous turbulent flows with Rossby waves and topography are formulated and compared with large ensembles of direct numerical simulations (DNS) on a generalized beta…
Using classical as well as ab-initio molecular dynamics simulations, we calculate the frequency-dependent shear viscosity of pure water and water-glycerol mixtures. In agreement with recent experiments, we find deviations from…
Recent advances in monochromatic aberration corrected electron microscopy make it possible to detect the lattice vibration with both high-energy resolution and high spatial resolution. Here, we use sub-10 meV electron energy loss…
Employing a recently developed approach to dynamically emergent quantum thermodynamics, we revisit the thermodynamic behavior of the quantum Otto cycle with a focus on memory effects and strong system-bath couplings. Our investigation is…
The vibration of a solid elastic cylinder is one of the classical applied problems of elastodynamics. Many fundamental forced-vibration problems involving solid elastic cylinders have not yet been studied or solved using the full…
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)…
Understanding the collective behavior of strongly correlated electrons in materials remains a central problem in many-particle quantum physics. A minimal description of these systems is provided by the disordered Fermi-Hubbard model (DFHM),…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
This paper discusses the free vibration of elastic spherical structures in the presence of an externally unbounded acoustic medium. In this vibration, damping associated with the radiation of energy from the confined solid medium to the…