相关论文: A general algorithm for calculating irreducible Br…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…
The immersed boundary method (IB) is an elegant way to fully couple the motion of a fluid and deformations of an immersed elastic structure. In that vein, the IB2d software allows for expedited explorations of fluid-structure interaction…
We propose indicators of the discriminant for systems with generalized inversion symmetry which are computed from data only at high-symmetry points in the Brillouin zone. Our approach captures the exceptional points and their…
For a locally finite set, $A \subseteq \mathbb{R}^d$, the $k$-th Brillouin zone of $a \in A$ is the region of points $x \in \mathbb{R}^d$ for which $\|x-a\|$ is the $k$-th smallest among the Euclidean distances between $x$ and the points in…
In this paper, we study an efficient algorithm for constructing point sets underlying quasi-Monte Carlo integration rules for weighted Korobov classes. The algorithm presented is a reduced fast component-by-component digit-by-digit…
Generating irreducible site-occupancy configurations by taking advantage of crystal symmetry is a ubiquitous method for accelerating of disordered structure prediction, which plays an important role in condensed matter physics and material…
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…
We introduce B\'{e}zier projection as an element-based local projection methodology for B-splines, NURBS, and T-splines. This new approach relies on the concept of B\'{e}zier extraction and an associated operation introduced here, spline…
Considered are eighty sets of layer groups, each set consisted of four groups: ordinary single and double, and gray single and double layer group. Structural properties of layer groups (factorization onto cyclic subgroups and existence of…
Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…
A new algorithm for computing a point on a polynomial or rational curve in B\'{e}zier form is proposed. The method has a geometric interpretation and uses only convex combinations of control points. The new algorithm's computational…
The Epstein zeta function generalizes the Riemann zeta function to oscillatory lattice sums in higher dimensions. Beyond its numerous applications in pure mathematics, it has recently been identified as a key component in simulating exotic…
Porous structures are intricate solid materials with numerous small pores, extensively used in fields like medicine, chemical engineering, and aerospace. However, the design of such structures using computer-aided tools is a time-consuming…
The computational cost of the boundary-condition-enforced immersed boundary method (IBM) increases in the order of $\mathcal{O}(N^2)$ as the number of Lagrangian points, $N$, increases. This is due to the time-consuming calculation of the…
Reduced Bloch mode expansion is presented for fast periodic media band structure calculations. The expansion employs a natural basis composed of a selected reduced set of Bloch eigenfunctions. The reduced basis is selected within the…
The integral image, an intermediate image representation, has found extensive use in multi-scale local feature detection algorithms, such as Speeded-Up Robust Features (SURF), allowing fast computation of rectangular features at constant…
In this paper, we build an organization of high-dimensional datasets that cannot be cleanly embedded into a low-dimensional representation due to missing entries and a subset of the features being irrelevant to modeling functions of…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
We revisit the problem that relevant parts of bandstructures for a given cell choice can reflect exact or approximate higher symmetries of subsystems in the cell and can therefore be significantly simplified by an unfolding procedure that…
Colloidal self-assembly -- the spontaneous organization of colloids into ordered structures -- has been considered key to produce next-generation materials. However, the present-day staggering variety of colloidal building blocks and the…