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We present a detailed study of the effect of local chemical ordering on the structural, electronic, and dynamical properties of amorphous gallium arsenide. Using the recently-proposed ``activation-relaxation technique'' and empirical…

We construct algorithms and topological invariants that allow us to distinguish the topological type of a surface, as well as functions and vector fields for their topological equivalence. In the first part (arXiv:2501.15657), we discused…

We present a level-set based topology optimization algorithm for design optimization problems involving an arbitrary number of different materials, where the evolution of a design is solely guided by topological derivatives. Our method can…

Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…

This paper is concerned with topology optimization based on a level set method using (doubly) nonlinear diffusion equations. Topology optimization using the level set method is called level set-based topology optimization, which is possible…

In this paper, we propose a stochastic search algorithm for solving general optimization problems with little structure. The algorithm iteratively finds high quality solutions by randomly sampling candidate solutions from a parameterized…

The Finite element method (FEM) has long served as the computational backbone for topology optimization (TO). However, for designing structures undergoing large deformations, conventional FEM-based TO often exhibits numerical instabilities…

Latent heat thermal energy storage (LHTES) systems are compelling candidates for energy storage, primarily owing to their high storage density. Improving their performance is crucial for developing the next-generation efficient and cost…

Atomic structures and adatom geometries of surfaces encode information about the thermodynamics and kinetics of the processes that lead to their formation, and which can be captured by a generative physical model. Here we develop a workflow…

The collective structure of atomic nuclei intermediate between spherical and quadrupole deformed structure presents challenges to theoretical understanding. However, models have recently been proposed in terms of potentials which are soft…

Predicting the cheapest sample size for the optimal stratification in multivariate survey design is a problem in cases where the population frame is large. A solution exists that iteratively searches for the minimum sample size necessary to…

A novel Genetic Algorithm is described that is suitable for determining the global minimum energy configurations of crystal structures and which can also be used as a polymorph search technique. This algorithm requires no prior assumptions…

Deep neural network-based architectures give promising results in various domains including pattern recognition. Finding the optimal combination of the hyper-parameters of such a large-sized architecture is tedious and requires a large…

A shape sensitive, variational approach for the matching of surfaces considered as thin elastic shells is investigated. The elasticity functional to be minimized takes into account two different types of nonlinear energies: a membrane…

Proton therapy is a modality in fast development. Characterized by a maximum dose deposition at the end of the proton trajectory followed by a sharp fall-off, proton beams can deliver a highly conformal dose to the tumor while sparing…

One of the challenging scientific computing problems is topology optimization, where searching through the combinatorially complex configurations and solving the constraints of partial differential equations need to be done simultaneously.…

We consider the task of estimating a high-dimensional directed acyclic graph, given observations from a linear structural equation model with arbitrary noise distribution. By exploiting properties of common random graphs, we develop a new…

This paper presents a synthesis approach in a density-based topology optimization setting to design large deformation compliant mechanisms for inducing desired strains in biological tissues. The modelling is based on geometrical…

With the emergence of new photonic and plasmonic materials with optimized properties as well as advanced nanofabrication techniques, nanophotonic devices are now capable of providing solutions to global challenges in energy conversion,…

This paper extends the nonsmooth Relaxed Variational Approach (RVA) to topology optimization, proposed by the authors in a preceding work, to the solution of thermal optimization problems. First, the RVA topology optimization method is…