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The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
We develop an hybrid quantum-classical algorithm to solve an optimal population transfer problem for a molecule subject to a laser pulse. The evolution of the molecular wavefunction under the laser pulse is simulated on a quantum computer,…
Recent work has shown constrained Bayesian optimization to be a powerful technique for the optimization of industrial processes. In complex manufacturing processes, the possibility to run extensive sequences of experiments with the goal of…
We provide a preliminary study on utilizing GPU (Graphics Processing Unit) to accelerate computation for three simulation optimization tasks with either first-order or second-order algorithms. Compared to the implementation using only CPU…
We propose and detail a multi-step analytical procedure, based on an improved fully relativistic plane model for Laser Wake Field Acceleration, to tailor the initial density of a cold diluted plasma to the laser pulse profile, so as to…
Particle swam optimization (PSO) is a popular stochastic optimization method that has found wide applications in diverse fields. However, PSO suffers from high computational complexity and slow convergence speed. High computational…
Optimizing accelerator control is a critical challenge in experimental particle physics, requiring significant manual effort and resource expenditure. Traditional tuning methods are often time-consuming and reliant on expert input,…
Many parallel and distributed computing research results are obtained in simulation, using simulators that mimic real-world executions on some target system. Each such simulator is configured by picking values for parameters that define the…
This paper introduces a computational approach to identify performance constraints in the time-domain, offering a way to design systems in pulse operation. This work presents a comprehensive application of convex optimization to determine…
Optimizing the injection process in particle accelerators is crucial for enhancing beam quality and operational efficiency. This paper presents a framework for utilizing Reinforcement Learning (RL) to optimize the injection process at…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
We present an efficient approach to optimising pulse sequences for implementing fast entangling two-qubit gates on trapped ion quantum information processors. We employ a two-phase procedure for optimising gate fidelity, which we…
Constructing first-principles models is usually a challenging and time-consuming task due to the complexity of the real-life processes. On the other hand, data-driven modeling, and in particular neural network models often suffer from…
Robotic systems are typically composed of various subsystems, such as localization and navigation, each encompassing numerous configurable components (e.g., selecting different planning algorithms). Once an algorithm has been selected for a…
Simulation of surface processes is a key part of computational chemistry that offers atomic-scale insights into mechanisms of heterogeneous catalysis, diffusion dynamics, as well as quantum tunneling phenomena. The most common theoretical…
We propose a data-efficient workflow to optimize the efficiency of a radial turbine design under a strict budget of high-fidelity computational fluid dynamics simulations. Assuming anisotropic parameter impact, we use a maximum-projection…
Numerical Simulation is an essential part of the design and optimisation of astronomical adaptive optics systems. Simulations of adaptive optics are computationally expensive and the problem scales rapidly with telescope aperture size, as…
We present some approaches to the computation of ultra-fast laser pulses capable of selectively breaking molecular bonds. The calculations are based on a mixed quantum-classical description: The electrons are treated quantum mechanically…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
We propose a computationally efficient method to solve the dynamics of operators of bosonic quantum systems coupled to their environments. The method maps the operator under interest to a set of complex-valued functions, and its adjoint…