相关论文: Revisiting the Global Minimum Structure of the Pt5…

We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic and electronic properties of small V$_{n}$ clusters (n=1,2,3,4,5,6) embedded in a Cu fcc matrix. We consider different…

First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…

A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…

Among the phases of SiO2 are alpha and beta cristobalites, which have a long and somewhat controversial history of proposed structural assignments and phase-transition mechanisms. Recently, Zhang and Scott found new indications that the…

In this article we propose feature graph architectures (FGA), which are deep learning systems employing a structured initialisation and training method based on a feature graph which facilitates improved generalisation performance compared…

The PETRA IV upgrade project is aiming at building a 6 GeV diffraction-limited light source. The storage ring`s off-axis accumulation injection scheme will allow generating a wide range of filling patterns for the needs of photon science…

The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…

In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are…

In this work a systematic approach to the search for all-$sp^2$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically stable crystal structures, whose arrangement is closely related…

Variables in many massive high-dimensional data sets are structured, arising for example from measurements on a regular grid as in imaging and time series or from spatial-temporal measurements as in climate studies. Classical multivariate…

This paper studies network resilience against structured additive perturbations to its topology. We consider dynamic networks modeled as linear time-invariant systems subject to perturbations of bounded energy satisfying specific sparsity…

Shuffling strategies for stochastic gradient descent (SGD), including incremental gradient, shuffle-once, and random reshuffling, are supported by rigorous convergence analyses for arbitrary within-epoch permutations. In particular, random…

Planetary turbulence is observed to self-organize into large-scale structures such as zonal jets and coherent vortices. One of the simplest models that retains the relevant dynamics of turbulent self-organization is a barotropic flow in a…

A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a new critical charge-transfer pair for superconductivity, it…

Structural Clustering ($DynClu$) is one of the most popular graph clustering paradigms. In this paper, we consider $StrClu$ under two commonly adapted similarities, namely Jaccard similarity and cosine similarity on a dynamic graph, $G =…

A primary challenge in metagenomics is reconstructing individual microbial genomes from the mixture of short fragments created by sequencing. Recent work leverages the sparsity of the assembly graph to find $r$-dominating sets which enable…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

The min-sum (MS) algorithm is arguably the second most fundamental algorithm in the realm of message passing due to its optimality (for a tree code) with respect to the {\em block error} probability \cite{Wiberg}. There also seems to be a…

By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and…

In this work, the vibrational and electronic properties of Al$_{12}$M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with…