Related papers: Evolutionary Method for Predicting Surface Reconst…
We present a systematic search for low-energy metastable superhard carbon allotropes by using the recently developed evolutionary metadynamics technique. It is known that cold compression of graphite produces an allotrope at 15-20 GPa. Here…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…
Genetic algorithms are a class of heuristic search techniques that apply basic evolutionary operators in a computational setting. We have designed a fully parallel and distributed hardware/software implementation of the generalized…
We provide an algorithm for detecting the involutions leaving a surface defined by a polynomial parametrization invariant. As a consequence, the symmetry axes, symmetry planes and symmetry center of the surface, if any, can be determined…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
Accurate prediction of solar activity calls for precise calibration of solar cycle models. Consequently we aim to find optimal parameters for models which describe the physical processes on the solar surface, which in turn act as proxies…
During the Epoch of reionisation, the intergalactic medium is reionised by the UV radiation from the first generation of stars and galaxies. One tracer of the process is the 21 cm line of hydrogen that will be observed by the Square…
A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…
Designing neural networks for object recognition requires considerable architecture engineering. As a remedy, neuro-evolutionary network architecture search, which automatically searches for optimal network architectures using evolutionary…
Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of ${\alpha}$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic…
We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO3 using density functional calculations. The prime focus is to answer three questions: what is the most appropriate functional to use; how accurate…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric…
We discuss a novel genetic algorithm that can be used to find global minima on the potential energy surface of disordered ceramics and alloys using a real-space symmetry adapted crossover. Due to a high number of symmetrically equivalent…
In this paper, we propose a variational formulation to study the singular evolution equations that govern the dynamics of surface modulations on crystals below the roughening temperature. The basic idea of the formulation is to expand the…
Although unstable, the Si(337) orientation has been known to appear in diverse experimental situations such as the nanoscale faceting of Si(112), or in the case of miscutting a Si(113) surface. Various models for Si(337) have been proposed…
In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…
Multi-omic datasets offer opportunities for improved biomarker discovery in cancer research, but their high dimensionality and limited sample sizes make identifying compact and effective biomarker panels challenging. Feature selection in…
Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we…