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

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

We perform extensive Molecular Dynamics simulations of an ensemble of realistic microgel particles in swollen conditions in a wide range of packing fractions $\zeta$. We compare neutral and charged microgels, where we consider charges…

We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…

Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…

The stability number of a graph $G$, denoted as $\alpha(G)$, is the maximum size of an independent (stable) set in $G$. Semidefinite programming (SDP) methods, which originated from Lov\'asz's theta number and expanded through…

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…

Grain boundaries (GBs) are ubiquitous defects in crystalline materials. However, they remain less explored in block copolymer ordered phases. Here, we develop a self-consistent field theory framework to investigate GB structure and…

Spectroscopic properties of low-lying states and cluster structures in $^{12}$C are analyzed in a "beyond mean-field framework" based on global energy density functionals (EDFs). To build symmetry-conserving collective states,…

We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…

Gaussian Graphical Models (GGMs) or Gauss Markov random fields are widely used in many applications, and the trade-off between the modeling capacity and the efficiency of learning and inference has been an important research problem. In…

The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initio} calculations for the characterization of the electronic…

The 2$\alpha+t$ cluster structure in $^{11}$B is investigated by the microscopic generator coordinate method (GCM) with the Brink cluster wave functions. With a proper choice of the parameters of the effective interaction, the calculated…

In this paper, we revisit pattern mining and study the distribution underlying a binary dataset thanks to the closure structure which is based on passkeys, i.e., minimum generators in equivalence classes robust to noise. We introduce…

Sensor networks, such as ultra-wideband sensors for the smart warehouse, may need to run distributed algorithms for automatically determining a topological layout. In this paper, we present 5 different self-stabilizing algorithms (their…

We study structural clustering on graphs in dynamic scenarios, where the graphs can be updated by arbitrary insertions or deletions of edges/vertices. The goal is to efficiently compute structural clustering results for any clustering…

Persistence diagrams (PDs) are now routinely used to summarize the underlying topology of complex data. Despite several appealing properties, incorporating PDs in learning pipelines can be challenging because their natural geometry is not…

We analyze the interplay of synchronization and structure evolution in an evolving network of phase oscillators. An initially random network is adaptively rewired according to the dynamical coherence of the oscillators, in order to enhance…

Using X-ray tomography, we experimentally investigate the structural evolution of packings composed of 3D-printed hexapod particles, each formed by three mutually orthogonal spherocylinders, during tap-induced compaction. We identify two…

We consider the dynamical evolution of small-scale substructure in clusters within two extreme alternate scenarios for their possible origin: 1) the accretion of groups (or small clusters) on quasi-radial orbits, and 2) the merger of…

We present and analyze a simple and general scheme to build a churn (fault)-tolerant structured Peer-to-Peer (P2P) network. Our scheme shows how to "convert" a static network into a dynamic distributed hash table(DHT)-based P2P network such…