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In this article, we propose a Frozen Gaussian Sampling (FGS) algorithm for simulating nonadiabatic quantum dynamics at metal surfaces with a continuous spectrum. This method consists of a Monte-Carlo algorithm for sampling the initial wave…

The machine learning approaches are applied in the dynamical simulation of open quantum systems. The long short-term memory recurrent neural network (LSTM-RNN) models are used to simulate the long-time quantum dynamics, which are built…

In this work an optimized multicomponent lattice Boltzmann (LB) model is deployed to simulate axisymmetric turbulent jets of a fluid evolving in a quiescent, immiscible environment over a wide range of dynamic regimes. The implementation of…

It is proposed a dimensional Lattice Boltzmann Method (LBM) of wide application for simulating fluid flow and heat transfer problems. The proposed LBM consists in the numerical solution of the discrete lattice Boltzmann equation (LBE) using…

The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited…

We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…

A symmetrical quasiclassical (SQC) dynamics approach based on the Li-Miller (LM) mapping Hamiltonian (SQC-LM) was employed to describe nonadiabatic dynamics. In principle, the different initial sampling procedures may be applied in the…

Computational Fluid Dynamics simulations are crucial in industrial applications but require extensive computational resources, particularly for extreme turbulent regimes. While classical digital approaches remain the standard, quantum…

Wheeled-legged robots combine the efficiency of wheeled robots when driving on suitably flat surfaces and versatility of legged robots when stepping over or around obstacles. This paper introduces a planning and control framework to realise…

We present an advanced and novel control method to enable actuated Spring Loaded Inverted Pendulum model to walk over rough and challenging terrains. The high-level philosophy is the decoupling of the controls of the vertical and horizontal…

Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…

Machine Learning Interatomic Potentials (MLIPs) are a highly promising alternative to force-fields for molecular dynamics (MD) simulations, offering precise and rapid energy and force calculations. However, Quantum-Mechanical (QM) datasets,…

The birth of the lattice Boltzmann method (LBM) fulfils a dream that simple arithmetic calculations can simulate complex fluid flows without solving complicated partial differential flow equations. Its power and potential of resolving more…

Machine learning (ML) has the potential to revolutionize various domains, but its adoption is often hindered by the disconnect between the needs of domain experts and translating these needs into robust and valid ML tools. Despite recent…

Automating complex industrial robots requires precise nonlinear control and efficient energy management. This paper introduces a data-driven nonlinear model predictive control (NMPC) framework to optimize control under multiple objectives.…

There is growing interest in leveraging large language models (LLMs) for text-to-model translation and optimization tasks. This paper aims to advance this line of research by introducing \textsc{Text2Model} and \textsc{Text2Zinc}.…

Model-based methods have recently shown great potential for off-policy evaluation (OPE); offline trajectories induced by behavioral policies are fitted to transitions of Markov decision processes (MDPs), which are used to rollout simulated…

Human motion synthesis is a fundamental task in computer animation. Despite recent progress in this field utilizing deep learning and motion capture data, existing methods are always limited to specific motion categories, environments, and…

In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…

Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…