Related papers: Extracting vibrational anharmonicities from short …
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a…
We simulate the dynamics of a quantum dot coupled to the single resonating mode of a metal nano-particle. Systems like this are known as metamolecules. In this study, we consider a time-dependent driving field acting onto the metamolecule.…
Recent observations of beating signals in the excitation energy transfer dynamics of photosynthetic complexes have been interpreted as evidence for sustained coherences that are sufficiently long-lived for energy transport and coherence to…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
Optical resonators have shown outstanding abilities to tailor chemical landscapes through enhanced light-matter interaction between confined optical modes and molecule vibrations. We propose a theoretical model to study cooperative…
Area preserving maps provide the simplest and most accurate means to visualize and quantify the behavior of nonlinear systems. Convenience of the mapping equations of motion for investigation of transition to chaotic behavior in dynamics of…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…
We present a theory that efficiently describes the quantum dynamics of an electronic excitation that is coupled to a continuous, highly structured phonon environment. Based on a stochastic approach to non-Markovian open quantum systems, we…
Quantum coherence is highly involved in photochemical functioning of complex molecular systems. Co-existence and intermixing of electronic and/or vibrational coherences, while never unambiguously identified experimentally, has been proposed…
Quantum Monte Carlo is an efficient technique for finding the ground-state energy and related properties of small molecules. A major challenge remains in accurate determination of a molecule's geometry, i.e. the optimal location of its…
Invariant manifolds are the skeleton of the chaotic dynamics in Hamiltonian systems. In Celestial Mechanics, for instance, these geometrical structures are applied to a multitude of physical and practical problems, such as to the…
A powerful method of manipulating the dynamics of quantum coherent particles is to control the phase of their tunneling. We consider a system of two electrons hopping on a quasi one-dimensional lattice in the presence of a uniform magnetic…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
Driven quantum nonlinear oscillators, while essential for quantum technologies, are generally prone to complex chaotic dynamics that fall beyond the reach of perturbative analysis. By focusing on subharmonic bifurcations of a harmonically…
We measure the state dynamics of a tunable anharmonic quantum system, the Josephson phase circuit, under the excitation of a frequency-chirped drive. At small anharmonicity, the state evolves like a wavepacket - a characteristic response in…
We propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…
There are many problems that lead to analysis of dynamical systems in which one can distinguish motions of two types: slow one and fast one. An averaging over fast motion is used for approximate description of the slow motion. First…
Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of…
A rigorous quantum description of molecular dynamics with a particular emphasis on internal observables is developed accounting explicitly for kinetic couplings between nuclei and electrons. Rotational modes are treated in a genuinely…
Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure…