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This paper investigates in hatching process strategies for additive manufacturing using an electron beam by numerical simulations. The underlying physical model and the corresponding three dimensional thermal free surface lattice Boltzmann…
The expectation-maximization (EM) algorithm is a well-known iterative method for computing maximum likelihood estimates from incomplete data. Despite its numerous advantages, a main drawback of the EM algorithm is its frequently observed…
Electromagnetismlike Optimization (EMO) is a global optimization algorithm, particularly well suited to solve problems featuring nonlinear and multimodal cost functions. EMO employs searcher agents that emulate a population of charged…
The paper is concerned with the development of efficient and accurate solution procedures for the isogeometric boundary element method (BEM) when applied to problems that contain inclusions that have elastic properties different to the…
Amplitude estimation is a fundamental quantum algorithmic primitive that enables quantum computers to achieve quadratic speedups for a large class of statistical estimation problems, including Monte Carlo methods. The main drawback from the…
Neural network potentials are a powerful tool for atomistic simulations, allowing to accurately reproduce \textit{ab initio} potential energy surfaces with computational performance approaching classical force fields. A central component of…
In this age of Big Data, machine learning based data mining methods are extensively used to inspect large scale data sets. Deriving applicable predictive modeling from these type of data sets is a challenging obstacle because of their high…
Verstraelen et al. (J. Chem. Theory Comput. 12 (2016) 3894-3912) recently introduced a new method for partitioning the electron density of a material into constituent atoms. Their approach falls within the class of atomic population…
Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simulations are necessarily limited to simplified models,…
In this article, we present a resource-efficient approach for electrocardiogram (ECG) based heartbeat classification using multi-feature fusion and bidirectional long short-term memory (Bi-LSTM). The dataset comprises five original classes…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
A new maximum approximate likelihood (ML) estimation algorithm for the mixture of Kent distribution is proposed. The new algorithm is constructed via the BSLM (block successive lower-bound maximization) framework and incorporates manifold…
We develop a computational approach that significantly improves the efficiency of Bayesian optimal experimental design (BOED) using local radial basis functions (RBFs). The presented RBF--BOED method uses the intrinsic ability of RBFs to…
The widespread integration of embedded systems across various industries has facilitated seamless connectivity among devices and bolstered computational capabilities. Despite their extensive applications, embedded systems encounter…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
A method for the optimisation and advanced studies of a laser-plasma electron injector is presented, based on a truncated ionisation injection scheme for high quality beam production. The SMILEI code is used with laser envelope…
We introduce a new adjusted residual maximum likelihood method (REML) in the context of producing an empirical Bayes (EB) confidence interval for a normal mean, a problem of great interest in different small area applications. Like other…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on…