相关论文: A Roadmap for Simulating Chemical Dynamics on a Pa…

Transfer reactions are a powerful probe of the properties of atomic nuclei. When used in inverse kinematics with radioactive ion beams they can provide detailed information on the structure of exotic nuclei and can inform nucleosynthesis…

We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation…

Understanding and controlling the electronic as well as ro-vibrational motion and, thus, the entire chemical dynamics in molecules is the ultimate goal of ultrafast laser and imaging science. In photochemistry, laser-induced dissociation…

Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…

We study whether machine-learning models for fast calorimeter simulations can learn meaningful representations of calorimeter signatures that account for variations in the full particle detector's configuration. This may open new…

Theoretical studies dealing with current-driven domain wall dynamics in ferrimagnetic alloys and, by extension, other antiferromagnetically coupled systems as some multilayers, are here presented. The analysis has been made by means of…

Transport phenomena still stand as one of the most challenging problems in computational physics. By exploiting the analogies between Dirac and lattice Boltzmann equations, we develop a quantum simulator based on pseudospin-boson quantum…

We investigate the quantum dynamics of a multilevel bistable system coupled to a bosonic heat bath beyond the perturbative regime. We consider different spectral densities of the bath, in the transition from sub-Ohmic to super-Ohmic…

A simple model for the reaction-driven propulsion of a small device is proposed as a model for (part of) a molecular machine in aqueous media. Motion of the device is driven by an asymmetric distribution of reaction products. The propulsive…

Any optical quantum information processing machine would be comprised of fully-characterized constituent devices for both single state manipulations and tasks involving the interaction between multiple quantum optical states. Ideally for…

Relying on an exact time evolution scheme, we identify a novel transient energy transfer phe- nomenon in an exactly-solvable quantum microscopic model consisting of a three-level system coupled to two non-Markovian zero-temperature bosonic…

We have identified ultra-cold atoms in magneto-optical double-well potentials as a very clean setting in which to study the quantum and classical dynamics of a nonlinear system with multiple degrees of freedom. In this system, entanglement…

Many cellular and subcellular biological processes can be described in terms of diffusing and chemically reacting species (e.g. enzymes). Such reaction-diffusion processes can be mathematically modelled using either deterministic…

Microwave-optical quantum transduction can be achieved via quantum teleportation using microwave-optical photon Bell pairs. The standard spontaneous parametric down-conversion (SPDC) has to trade off between generation fidelity and…

Stochastic reaction-diffusion processes may be presented in terms of integrable quantum chains and can be used to describe various biological and chemical systems. Exploiting the integrability of the models one finds in some cases good…

We study the scaling and coordinate transformation to physically simulate quantum three-body collinear chemical reactions of the type A+BC $\rightarrow$ AB+C by the motion of single ultracold atoms or a weakly interacting Bose-Einstein…

We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…

The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For…

The study of chemical reactions in environments under nonequilibrium conditions has been of interest recently in a variety of contexts, including current-induced reactions in molecular junctions and scanning tunneling microscopy…

The control of chemical reactions is a recurring theme in physics and chemistry. Traditionally, chemical reactions have been investigated by tuning thermodynamic parameters, such as temperature or pressure. More recently, physical methods…