Related papers: Neighborhoods and Functionality in Metals
We survey the application of a relatively new branch of statistical physics--"community detection"-- to data mining. In particular, we focus on the diagnosis of materials and automated image segmentation. Community detection describes the…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Functional data clustering is to identify heterogeneous morphological patterns in the continuous functions underlying the discrete measurements/observations. Application of functional data clustering has appeared in many publications across…
The chemistry (composition and bonding information) of metallic glasses (MGs) is at least as important as structural topology for understanding their properties and production/processing peculiarities. This article reports a machine…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
The formation of bulk metallic glass requires the constituent elements to have a negative heat of mixing but has no restrictions on its magnitude. An understanding of this issue is lacking due to the absence of a valid method for describing…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
We define the block neighborhood of a reversible CA, which is related both to its decomposition into a product of block permutations and to quantum computing. We give a purely combinatorial characterization of the block neighborhood, which…
We investigate the locality of electronic interactions in aluminum as a function of smearing/electronic temperature in the context of $\mathcal{O}(N)$ Density Functional Theory calculations. Specifically, we determine the convergence in…
A correlation is established between the macro-scale friction regimes of metals and a transition between two dominant atomistic mechanisms of deformation. Metals tend to exhibit bi-stable friction behavior -- low and converging or high and…
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…
The metal content of clusters of galaxies and its relation to their stellar content is revisited making use of a cluster sample for which all four basic parameters are homogeneously measured within consistent radii, namely core-excised…
'Big' high-dimensional data are commonly analyzed in low-dimensions, after performing a dimensionality-reduction step that inherently distorts the data structure. For the same purpose, clustering methods are also often used. These methods…
Complex systems are usually represented as an intricate set of relations between their components forming a complex graph or network. The understanding of their functioning and emergent properties are strongly related to their structural…
Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been…
This study investigates the molecular-level self-assembly behavior of seven functionalized diamondoids, examining how diverse substituents influence structural organization, thermal stability, and aggregate morphology. Using a combination…
Covalent molecules are characterized by directed bonds, which provide stability-of-form to the molecules relative atomic positions. In contrast, bulk metals are characterized by delocalized bonds, where a large number of resonance…
We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…