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Interacting-Particle Reaction Dynamics (iPRD) simulates the spatiotemporal evolution of particles that experience interaction forces and can react with one another. The combination of interaction forces and reactions enable a wide range of…
The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effects. The commonly used RPMD treatment of gas-phase bimolecular…
Quantum platforms based on trapped ions are main candidates to build a quantum hardware with computational capacities that largely surpass those of classical devices. Among the available control techniques in these setups, pulsed dynamical…
This paper presents a two-phase method for learning interaction kernels of stochastic many-particle systems. After transforming stochastic trajectories of every particle into the particle density function by the kernel density estimation…
The Partial Information Decomposition (PID) framework has emerged as a powerful tool for analyzing high-order interdependencies in complex network systems. However, its application to dynamic processes remains challenging due to the…
The simulation of stochastic reaction-diffusion systems using fine-grained representations can become computationally prohibitive when particle numbers become large. If particle numbers are sufficiently high then it may be possible to…
An efficient technique based on low-rank separated approximations is proposed for computation of three-dimensional integrals arising in the energy deposition model that describes ion-atomic collisions. Direct tensor-product quadrature…
The strength of DMRG lies in its treatment of identical sites that are energetically degenerate and spatially similar. However, this becomes a drawback when applied to quantum chemistry calculations for large systems, as entangled orbitals…
Partitioning transportation networks into balanced and spatially coherent traffic zones is a fundamental yet computationally challenging task in intelligent transportation systems. The resulting optimization problem exhibits dense…
The shell correction is proposed in the improved isospin dependent quantum molecular dynamics (ImIQMD) model, which plays an important role in heavy-ion fusion reactions near Coulomb barrier. By using the ImIQMD model, the static and…
The effective action for the interacting massive scalar field in curved space-time is derived using the heat-kernel method. Starting from this effective action, we establish a smooth quadratic form of the low-energy decoupling for the…
Entanglement is a crucial resource for achieving quantum advantages in quantum computation, quantum sensing, and quantum communication. As shown in this Letter, entanglement is also a valuable resource for the coherent control of the large…
Quantum information processing requires overcoming decoherence---the loss of "quantumness" due to the inevitable interaction between the quantum system and its environment. One approach towards a solution is quantum dynamical decoupling---a…
Dynamical decoupling is a long-established and effective way to suppress unwanted interactions in qubit systems, enabling advances in fields ranging from quantum metrology to quantum computing. For general qudit systems, however, comparable…
A reaction-coordinate--resolved information-theoretic analysis of chemical reactivity is developed using mutual information and partial information decomposition (PID). Along an intrinsic reaction coordinate (IRC), a local empirical…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
The need for strategies able to accurately manipulate quantum dynamics is ubiquitous in quantum control and quantum information processing. We investigate two scenarios where randomized dynamical decoupling techniques become more…
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects of otherwise periodic systems. However, the breaking of…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…