Related papers: Extracting vibrational anharmonicities from short …
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
An algebraic model based on Lie-algebraic techniques is applied to the analysis of thermodynamic vibrational properties of diatomic molecules. The local anharmonic effects are described by a Morse-like potential and corresponding anharmonic…
This study investigates the dynamics of quantum information and computational resources using a tractable model of coupled harmonic oscillators. We precisely characterize the interplay between mutual information, synchronization, and…
Classical tools of nonlinear dynamics are used to study the highly excited vibrations of small molecules. For effective Hamiltonians with one polyad number (approximate constant of motion), previously developed methods locate new anharmonic…
We show that the combination of molecular chirality and phase-controlled driving can lead to rectification of vibrational energy transfer. We demonstrate this effect using classical models of (1) a single helical chain and (2) a more…
We present a novel hierarchical quantum master equation (HQME) approach which provides a numerically exact description of nonequilibrium charge transport in nanosystems with electronic-vibrational coupling. In contrast to previous work…
Understanding the thermodynamic properties of quantum systems is essential for developing energy-efficient quantum technologies. In this regard, this work explores the application of quantum computational methods to study the quantum…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Experiments studying vibrational effects on electronic transport through single molecules have observed several seemingly inconsistent behaviors, ranging from up to 30 harmonics of a vibrational frequency in one experiment, to an absence of…
Double-$\gamma$ vibrations in deformed nuclei are studied in the context of the interacting boson model with special reference to their anharmonic character. It is shown that large anharmonicities can be obtained with interactions that are…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
Employing a recently developed method that is numerically accurate within a model space simulating the real-time dynamics of few-body systems interacting with macroscopic environmental quantum fields, we analyze the full dynamics of an…
We study the translational motions of homonuclear diatomic molecules prepared in their ${}^3\Sigma$ electronic states, deeply bound vibrational states, and rotational states of well-defined parity. The trapping potential arises due to the…
Molecular vibrations and their dynamics are of outstanding importance for electronic and thermal transport in nanoscale devices as well as for molecular catalysis. The vibrational dynamics of <100 molecules are studied through three-colour…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We design optimal trajectories to transport cold atoms in anharmonic traps, combining invariant-based inverse engineering, perturbation theory, and optimal control theory. The anharmonic perturbation energy is minimized constraining the…
We use the dynamical invariants associated with the Hamiltonian of an atom in a one dimensional moving trap to inverse engineer the trap motion and perform fast atomic transport without final vibrational heating. The atom is driven…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…