Related papers: Multistate metadynamics for automatic exploration …
The electronic and nuclear dynamics in methanol, following 156~nm photoexcitation, are investigated by combining a detailed analysis of time-resolved photoelectron spectroscopy experiments with electronic structure calculations. The…
A geometry-based mechanism for inducing circulation of photons is illustrated by a metastructure consisting of quantum dots arranged in a triangle coupled to photonic structures. The coupling between the photons and the excitons in the…
The effect of nuclear dynamics and conical intersections on electronic coherences is investigated employing a two-state, two-mode linear vibronic coupling model. Exact quantum dynamical calculations are performed using the…
We suggest a novel way to use strong Rydberg dipole-dipole interactions in order to induce non-trivial conditional dynamics in individual-atom systems and mesoscopic ensembles. Contrary to previous works, we suggest to excite atoms into…
An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…
Metamaterials made of periodic arrangements of electric permittivity and magnetic permeability and arrays of resonators can provide optic properties unexperienced in conventional materials, such as negative refractive index which can be…
Spin-boson systems have attracted increasing attention as accessible experimental platforms and for their potential applications in designing quantum technologies. One characteristic of these systems is the transition from regular to…
We recently proposed a scheme to generalize collinear functionals to the noncollinear regime, termed the multicollinear approach. The resulting noncollinear functionals preserve spin symmetry while providing numerically stable higher-order…
Conventional models of Josephson junction dynamics rely on the absence of low energy quasiparticle states due to a large superconducting gap. With this assumption the quasiparticle degrees of freedom become "frozen out" and the phase…
We investigate a minimal valence-bond-based model Hamiltonian for photoisomerization of monomethine dyes. These include a broad class of large conjugated organic molecules including diarylmethane and cyanine dyes, and the chromophores of…
Protein folding cooperativity is defined by the nature of the finite-size thermodynamic transition exhibited upon folding: two-state transitions show a free energy barrier between the folded and unfolded ensembles, while downhill folding is…
Stochastic thermodynamics lays down a broad framework to revisit the venerable concepts of heat, work and entropy production for individual stochastic trajectories of mesoscopic systems. Remarkably, this approach, relying on stochastic…
Conical intersections between electronic states often dictate the chemistry of photoexcited molecules. Recently developed sources of ultrashort extreme ultraviolet (XUV) pulses tuned to element-specific transitions in molecules allow for…
We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of…
Photon-mediated interaction can be used for simulating complex many-body phenomena with ultracold atoms coupled to electromagnetic modes of an optical resonator. We theoretically study a method of producing controllable interatomic…
In systems with detailed balance, the stationary distribution and the equilibrium distribution are identical, creating a clear connection between energetic and entropic quantities. Many driven systems violate detailed balance and still pose…
Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectories. This assumption is often badly violated, especially when…
A system of neutral atoms trapped in an optical lattice and dispersively coupled to the field of an optical cavity can realize a variation of the Bose-Hubbard model with infinite-range interactions. This model exhibits a first order quantum…
In mixed quantum-classical simulations of molecule-metal surface interactions, the discretization of the metallic electronic continuum typically results in a closed-system representation that fails to capture the open-system nature of the…