相关论文: Revisiting the Global Minimum Structure of the Pt5…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
Based on a recently introduced metric for measuring distances between configurations, we in- troduce distance-energy (DE) plots to characterize the potential energy surface (PES) of clusters. Producing such plots is computationally feasible…
Minimum spanning trees (MSTs) provide a convenient representation of datasets in numerous pattern recognition activities. Moreover, they are relatively fast to compute. In this paper, we quantify the extent to which they are meaningful in…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
The lowest-energy structures of lead clusters interacting via a Gupta potential are obtained for N<151. Structures based on Marks decahedra dominate at the larger sizes. These results are very different from those obtained previously using…
We present a novel self-stabilizing algorithm for minimum spanning tree (MST) construction. The space complexity of our solution is $O(\log^2n)$ bits and it converges in $O(n^2)$ rounds. Thus, this algorithm improves the convergence time of…
State space subspace algorithms for input-output systems have been widely applied but also have a reasonably well-developedasymptotic theory dealing with consistency. However, guaranteeing the stability of the estimated system matrix is a…
The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium…
The identification of different homogeneous groups of observations and their appropriate analysis in PLS-SEM has become a critical issue in many appli- cation fields. Usually, both SEM and PLS-SEM assume the homogeneity of all units on…
Dense linear layers are the dominant computational bottleneck in foundation models. Identifying more efficient alternatives to dense matrices has enormous potential for building more compute-efficient models, as exemplified by the success…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
Sample-level rankings are increasingly used in data-centric NLP for analysis, filtering, debugging, and curation, yet existing pipelines typically score training examples pointwise and rank them as if they were independent. This assumption…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are…
We construct a framework for studying clustering algorithms, which includes two key ideas: persistence and functoriality. The first encodes the idea that the output of a clustering scheme should carry a multiresolution structure, the second…
Recent empirical observations suggest that network transitivity is highly correlated with community structure in many real-world networks. In this paper, we theoretically investigate this relationship by deriving the limits of the global…
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-C$_3$N$_4$) are the flat P-6m2 configurations. However, the experimentally synthesized 2D g-C$_3$N$_4$ possess…
Based on our physical and biological studies we have recently developed a mathematical framework for the analysis of nonlnear dynamics. We call this framework the dynamical structure analysis. It has four dynamical elements: potential…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Context. Galaxy clusters are the last and largest objects to form in the standard hierarchical structure formation scenario through merging of smaller systems. The substructure frequency in the past and present epoch provides excellent…