相关论文: A general algorithm for calculating irreducible Br…

Multidimensional population balance models (PBMs) describe chemical and biological processes having a distribution over two or more intrinsic properties (such as size and age, or two independent spatial variables). The incorporation of…

The paper presents two algorithms for finding irreducible decomposition of monomial ideals. The first one is recursive, derived from staircase structures of monomial ideals. This algorithm has a good performance for highly non-generic…

It is often easier to study pseudo-Riemannian manifolds by presenting them as surfaces in some ambient space. We propose an algorithm for construction of explicit isometric embeddings of pseudo-Riemannian manifolds with symmetries into an…

We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…

Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…

Binary Partition Hierarchies (BPH) and minimum spanning trees are fundamental data structures involved in hierarchical analysis such as quasi-flat zones or watershed. However, classical BPH construction algorithms require to have the whole…

B\'ezier curves provide the basic building blocks of graphic design in 2D. In this paper, we port B\'ezier curves to manifolds. We support the interactive drawing and editing of B\'ezier splines on manifold meshes with millions of…

We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…

It is shown that the Brillouin zone integral for the interstitial KKR-Green function can be evaluated accurately by taking proper care of the free-electron singularities in the integrand. The proposed method combines two recently developed…

An algorithm for irreducible decomposition of representations of finite groups over fields of characteristic zero is described. The algorithm uses the fact that the decomposition induces a partition of the invariant inner product into a…

Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…

By reducing optimization to a sequence of smaller subproblems, working set algorithms achieve fast convergence times for many machine learning problems. Despite such performance, working set implementations often resort to heuristics to…

Blurring mean shift (BMS) algorithm, a variant of the mean shift algorithm, is a kernel-based iterative method for data clustering, where data points are clustered according to their convergent points via iterative blurring. In this paper,…

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…

We extend the Balancing Domain Decomposition by Constraints (BDDC) method to flows in porous media discretised by mixed-hybrid finite elements with combined mesh dimensions. Such discretisations appear when major geological fractures are…

In computer-aided design (CAD), the ability to "reverse engineer" the modeling steps used to create 3D shapes is a long-sought-after goal. This process can be decomposed into two sub-problems: converting an input mesh or point cloud into a…

This paper presents an approach to enhance volume conservation in the immersed boundary (IB) method by using regularized delta functions derived from composite B-splines. The conventional IB method, while effective for fluid-structure…

We present a fast algorithm for generating Laguerre diagrams with cells of given volumes, which can be used for creating RVEs of polycrystalline materials for computational homogenisation, or for fitting Laguerre diagrams to EBSD or XRD…

Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…

An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…