相关论文: Associative bond swaps in molecular dynamics

Cold atoms in optical lattices allow for accurate studies of many body dynamics. Rapid time-dependent modifications of optical lattice potentials may result in significant excitations in atomic systems. The dynamics in such a case is…

We study reduced-order models of three-dimensional perturbations in linearized channel flow using balanced proper orthogonal decomposition (BPOD). The models are obtained from three-dimensional simulations in physical space as opposed to…

Hybrid systems are characterized by the hybrid evolution of their state: A part of the state changes discretely, the other part changes continuously over time. Typically, modern control applications belong to this class of systems, where a…

We present the bond-calculus, a process algebra for modelling biological and chemical systems featuring nonlinear dynamics, multiway interactions, and dynamic bonding of agents. Mathematical models based on differential equations have been…

Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD) simulations reveal the atomistic scale mechanisms, so they are crucial for the understanding of the macroscopic property deterioration of…

We employ the (dynamical) density matrix renormalization group technique to investigate the ground-state properties of the Bose-Hubbard model with nearest-neighbor transfer amplitudes t and local two-body and three-body repulsion of…

We report a molecular dynamics simulation study of a model gel whose interaction potential is obtained by modifying the three body Stillinger-Weber model potential for silicon. The modification reduces the average coordination number, and…

We calculate the effective three-body force for bosons interacting with each other by a two-body potential tuned to a narrow zero crossing in any dimension. We use the standard two-channel model parametrized by the background atom-atom…

The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…

We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…

Emulation has been successfully applied across a wide variety of scientific disciplines for efficiently analysing computationally intensive models. We develop known boundary emulation strategies which utilise the fact that, for many…

AlphaFold is a neural-network-based tool for the prediction of 3D structures of protein. In CASP14, a blind structure prediction challenge, it performed significantly better than other competitors, which makes it the best available…

We propose a stroboscopic method to dynamically decouple the effects of two-body atom-atom interactions for ultracold atoms, and realize a system dominated by elastic three-body interactions. Using this method, we show that it is possible…

Coupled models are set to become increasingly important in all aspects of science and engineering as tools with which to study complex systems in an integrated manner. Such coupled, hybrid simulations typically communicate data between the…

We present a minimal model for simulating dynamics of assorted lipid assemblies in a computationally efficient manner. Our model is particle-based and consists of coarse-grained beads put together on a modular platform to give generic…

Behaviour cloning is a commonly used strategy for imitation learning and can be extremely effective in constrained domains. However, in cases where the dynamics of an environment may be state dependent and varying, behaviour cloning places…

We analyze the hard-core Bose-Hubbard model with both the three-body and nearest neighbor repulsions on the triangular lattice. The phase diagram is achieved by means of the semi-classical approximation and the quantum Monte Carlo…

The position-based dynamics (PBD) algorithm is a popular and versatile technique for real-time simulation of deformable bodies, but is only applicable to forces that can be expressed as linearly compliant constraints. In this work, we…

Associative polymers with sticker-and-spacer architectures undergo phase transitions that combine phase separation and bond percolation. Here, we generalize mean-field models for bond percolation and extract effective sticker interaction…

Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…