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Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…
Scanning tunneling microscopy (STM) and spectroscopy (STS) in combination with density functional theory (DFT) calculations are employed to study the surface and subsurface properties of the metastable phase of the phase change material…
Data clustering with uneven distribution in high level noise is challenging. Currently, HDBSCAN is considered as the SOTA algorithm for this problem. In this paper, we propose a novel clustering algorithm based on what we call graph of…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…
We study the classic $k$-median and $k$-means clustering objectives in the beyond-worst-case scenario. We consider three well-studied notions of structured data that aim at characterizing real-world inputs: Distribution Stability…
Many algorithms for processing probabilistic networks are dependent on the topological properties of the problem's structure. Such algorithms (e.g., clustering, conditioning) are effective only if the problem has a sparse graph captured by…
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…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
Functionally graded porous plates have been validated as remarkable lightweight structures with excellent mechanical characteristics and numerous applications. With inspiration from the high strength-to-volume ratio of triply periodic…
Structural stiffness plays an important role in engineering design. The analysis of stiffness requires precise experiments and computational models that can be difficult or time-consuming to procure. A novel relation between modal and…
The neocortex has a remarkably uniform neuronal organization, suggesting that common principles of processing are employed throughout its extent. In particular, the patterns of connectivity observed in the superficial layers of the visual…
Modern high-performance computing architectures (Multicore, GPU, Manycore) are based on tightly-coupled clusters of processing elements, physically implemented as rectangular tiles. Their size and aspect ratio strongly impact the achievable…
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…
A DFT benchmark on water including more than 50 functionals from GGA to double-hybrid levels is reported. The main metric is the accuracy of forces, allowing better structural coverage, higher statistical confidence, and fewer error sources…
Most existing data-driven power system short-term voltage stability assessment (STVSA) approaches presume class-balanced input data. However, in practical applications, the occurrence of short-term voltage instability following a…
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…
In fully-dynamic consistent clustering, we are given a finite metric space $(M,d)$, and a set $F\subseteq M$ of possible locations for opening centers. Data points arrive and depart, and the goal is to maintain an approximately optimal…