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We analyze in detail the so-called "pushing gate" for trapped ions, introducing a time dependent harmonic approximation for the external motion. We show how to extract the average fidelity for the gate from the resulting semi-classical…
The paper addresses the problem of distributed filtering with guaranteed convergence properties using minimum-energy filtering and $H_\infty$ filtering methodologies. A linear state space plant model is considered observed by a network of…
Nowadays, the use of soft computational techniques in power systems under the umbrella of machine learning is increasing with good reception. In this paper, we first present a deep learning approach to find the optimal configuration for…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
Calculating one-body density profiles in equilibrium via particle-based simulation methods involves counting of events of particle occurrences at (histogram-resolved) space points. Here we investigate an alternative method based on a…
We present an immersed boundary method to simulate the creeping motion of a rigid particle in a fluid described by the Stokes equations discretized thanks to a finite element strategy on unfitted meshes, called Phi-FEM, that uses the…
The crucial step in designing a particle filter for a particular application is the choice of importance density. The optimal scheme is to use the conditional posterior density of the state, but this cannot be sampled or calculated…
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
This article presents an error analysis of the recently introduced Frenet immersed finite element (IFE) method. The Frenet IFE space employed in this method is constructed to be locally conforming to the function space of the associated…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
Flow Matching has recently gained attention in generative modeling as a simple and flexible alternative to diffusion models. While existing statistical guarantees adapt tools from the analysis of diffusion models, we take a different…
Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-body systems, is a foundational problem in science. In this paper, we propose Iterated Denoising…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
Nanostructures can be used for boosting the light outcoupling of color centers in diamond; however, the fiber coupling performance of these nanostructures is rarely investigated. Here, we use a finite element method for computing the…
Modern applications of atomic physics, including the determination of frequency standards, and the analysis of astrophysical spectra, require prediction of atomic properties with exquisite accuracy. For complex atomic systems,…
Focused ion beams are indispensable tools in the semiconductor industry because of their ability to image and modify structures at the nanometer length scale. Here we report on performance predictions of a new type of focused ion beam based…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
This paper presents a new optimization approach for designing minimum-cost fail-safe distributions of fluid viscous dampers for seismic retrofitting. Failure is modeled as either complete damage of the dampers or partial degradation of the…
As the penetration level of transmission-scale time-intermittent renewable generation resources increases, control of flexible resources will become important to mitigating the fluctuations due to these new renewable resources. Flexible…