Related papers: A Roadmap for Simulating Chemical Dynamics on a Pa…
Dissipative tunneling remains a cornerstone effect in quantum mechanics. In chemistry, it plays a crucial role in governing the rates of chemical reactions, often modeled as the motion along the reaction coordinate from one potential well…
We explore nonequilibrium quantum heat transport in nonlinear bosonic systems in the presence of a non-Kerr-type interaction governed by hyper-parametric oscillation due to two-photon hopping between the two cavities. We estimate the…
Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cross an energy barrier through forcing from a temporally…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
The spontaneous switching of a quantum particle between the wells of a double-well potential is a phenomenon of general interest to physics and chemistry. It was broadly believed that the switching rate decreases steadily with the size of…
Bosonic quantum devices offer a novel approach to realize quantum computations, where the quantum two-level system (qubit) is replaced with the quantum (an)harmonic oscillator (qumode) as the fundamental building block of the quantum…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
As computational chemistry methods evolve, dynamic effects have been increasingly recognized to govern chemical reaction pathways in both organic and inorganic systems. Here, we introduce a committor-based workflow that integrates a…
A superconducting qubit coupled to a microwave resonator provides a controllable system that enables fundamental studies of light-matter interactions. In the dispersive regime, photons in the resonator exhibit induced frequency and phase…
Microwave photon detection is a key technology for low-temperature superconducting electronics and quantum information processing. A promising possibility is to use switching processes in parametric superconducting devices at criticality,…
Using quantum computers to simulate polyatomic reaction dynamics has an exponential advantage in the amount of resources needed over classical computers. Here we demonstrate an exact simulation of the dynamics of the laser-driven…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Ultrafast reaction processes take place when resonant features of nonlinear model systems are taken into account. In the targeted energy or electron transfer dimer model this is accomplished through the implementation of nonlinear…
We propose an efficient protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog quantum simulation of transport phenomena in biomolecules with superconducting circuits. Along these lines, we…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
A major impediment to a more complete understanding of barrier crossing and other single-molecule processes is the inability to directly visualize the trajectories and dynamics of atoms and molecules in reactions. Rather, the kinetics are…
We report a first-principles study of the driven dissipative dynamics for Kerr oscillators in the mesoscopic regime. This regime is characterized by large Kerr nonlinearity, realized here using the nonlinear kinetic inductance of a large…
We propose a simple theoretical model for a molecular chemical engine that catalyzes a chemical reaction and converts the free energy released by the reaction into mechanical work. Binding and unbinding processes of reactant and product…