Related papers: Evolutionary Method for Predicting Surface Reconst…
In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation…
We describe new approaches for distances between pairs of 2-dimensional surfaces (embedded in 3-dimensional space) that use local structures and global information contained in inter-structure geometric relationships. We present algorithms…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Cellular electron cryo-tomography enables the 3D visualization of cellular organization in the near-native state and at submolecular resolution. However, the contents of cellular tomograms are often complex, making it difficult to…
The three-dimensional (3D) geological models are the typical and key data source in the 3D mineral prospecitivity modeling. Identifying prospectivity-informative predictor variables from the 3D geological models is a challenging and tedious…
The method and the advantages of an evolutionary computing based approach using a steady state genetic algorithm (GA) for the parameterization of interatomic potentials for metal oxides within the shell model framework are developed and…
For many linear and nonlinear systems that arise from the discretization of partial differential equations the construction of an efficient multigrid solver is a challenging task. Here we present a novel approach for the optimization of…
Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…
Breakthroughs in aerodynamic optimization have made it possible to develop efficient modes of transport with lesser exploitation of valuable resources. This makes it crucial for technical professionals such as engineers and scientists to…
We present self-consistent ab-initio total-energy and electronic-structure calculations on stoichiometric and non-stoichiometric TiO2 (110) surfaces. Scanning tunneling microscopy (STM) topographs are simulated by calculating the local…
Designing topological materials with specific topological indices is a complex inverse problem, traditionally tackled through manual, intuition-driven methods that are neither scalable nor efficient for exploring the vast space of possible…
Good agreement was found between experimental Vickers hardnesses, $H_\text{v}$, of a wide range of materials and those calculated by three macroscopic hardness models that employ the shear and/or bulk moduli obtained from: (i) first…
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and…
The rational design of photonic nanostructures consists in anticipating their optical response from simple models or as variations of reference systems. This strategy is limited when different objectives are simultaneously targeted.…
In this work, we study the perception problem for sampled surfaces (possibly with boundary) using tools from computational topology, specifically, how to identify their underlying topology starting from point-cloud samples in space, such as…
In this paper an even higher-order compact GKS up to sixth order of accuracy will be constructed for the shock and acoustic wave computation on unstructured mesh. The compactness is defined by the physical domain of dependence for an…
Oxygen-terminated diamond has a wide breadth of applications, which include stabilizing near-surface color centers, semiconductor devices, and biological sensors. Despite the vast literature on characterizing functionalization groups on…
Triangulated meshes have become ubiquitous discrete-surface representations. In this paper we address the problem of how to maintain the manifold properties of a surface while it undergoes strong deformations that may cause topological…
The discovery of new multicomponent inorganic compounds can provide direct solutions to many scientific and engineering challenges, yet the vast size of the uncharted material space dwarfs current synthesis throughput. While the…
This paper presents a new type of genetic algorithm for the set covering problem. It differs from previous evolutionary approaches first because it is an indirect algorithm, i.e. the actual solutions are found by an external decoder…