相关论文: A Roadmap for Simulating Chemical Dynamics on a Pa…
Understanding the set of elementary steps and kinetics in each reaction is extremely valuable to make informed decisions about creating the next generation of catalytic materials. With physical and mechanistic complexity of industrial…
We introduce a simple method for characterizing reactive pathways in quantum systems. Flux auto- correlation and cross-correlation functions are employed to develop a quantitative measure of dynamical coupling in quantum transition events,…
Chemical reactions subjected to time-varying external forces cannot generally be described through a fixed bottleneck near the transition state barrier or dividing surface. A naive dividing surface attached to the instantaneous, but moving,…
We present a comprehensive theoretical investigation on the dynamic electronic response of a noninteracting quantum dot system to various forms of time-dependent voltage applied to the single contact lead. Numerical simulations are carried…
The rate of a chemical reaction can often be determined by the properties of a rank-1 saddle and the associated transition state separating reactants and products. We have found evidence that such rates can be controlled and even enhanced…
Chemical reactions are a prominent feature of molecular communication (MC) systems, with no direct parallels in wireless communications. While chemical reactions may be used inside the transmitter nodes, receiver nodes or the communication…
Quantum control of reactive systems has enabled microscopic probes of underlying interaction potentials, the opening of novel reaction pathways, and the alteration of reaction rates using quantum statistics. However, extending such control…
Continuous particle exchange thermal machines require no time-dependent driving, can be realised in solid-state electronic devices, and miniaturised to nanometre scale. Quantum dots, providing a narrow energy filter and allowing to…
We inspect signatures of dynamical quantum phase transitions driven by two types of quenches acting on a correlated quantum dot embedded between superconducting and metallic reservoirs. Under stationary conditions the proximity induced…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…
This paper deals with an isoperimetric optimal control problem for nonlinear control-affine systems with periodic boundary conditions. As it was shown previously, the candidates for optimal controls for this problem can be obtained within…
Although known for negatively impacting the operation of superconducting qubits, thermal baths are shown to exert qubit control in a positive way, provided they are properly engineered. We demonstrate an experimental method to engineer the…
The interference-free double potential wells realized by the two-photon driving Kerr nonlinear resonator (KNR) can stabilize cat states and protect them from decoherence through a large energy gap. In this work, we use a parametrically…
Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…
Quantum energy transfer in a chain of two-level (spin) units, connected at its ends to two thermal reservoirs, is analyzed in two limits: (i) In the off-resonance regime, when the characteristic subsystem excitation energy gaps are larger…
Observing quantum phase transitions in mesoscopic systems is a daunting task, thwarted by the difficulty of experimentally varying the magnetic interactions, the typical driving force behind these phase transitions. Here we demonstrate that…
We present a new theoretical approach to describe the quantum behavior of a macroscopic system interacting with an external irradiation field, close to the resonant condition. Here we consider the extremely underdamped regime for a system…
Activated processes from chemical reactions up to conformational transitions of large biomolecules are hampered by barriers which are overcome only by the input of some free energy of activation. Hence, the characteristic and…
The ability to efficiently simulate a variety of interacting quantum systems on a single device is an overarching goal for digital and analog quantum simulators. In circuit quantum electrodynamical systems, strongly nonlinear…