Related papers: Nonuniform grids for Brillouin zone integration an…
Thermal properties are of great interest in modern electronic devices and nanostructures. Calculating these properties is straightforward when the device is made from a pure material, but problems arise when alloys are used. Specifically,…
We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order…
Sorting and assigning phonon branches (e.g., longitudinal acoustic) of phonon modes is important for characterizing the phonon bands of a crystal and the determination of phonon properties such as the Gr\"uneisan parameter and group…
We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. Our…
A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone…
We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the…
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…
Multiresolution analyses based upon interpolets, interpolating scaling functions introduced by Deslauriers and Dubuc, are particularly well-suited to physical applications because they allow exact recovery of the multiresolution…
An algorithm for the generation of non-uniform, locally-orthogonal staggered unstructured spheroidal grids is described. This technique is designed to generate very high-quality staggered Voronoi/Delaunay meshes appropriate for general…
We have developed a phonon calculation software based on the supercell finite displacement method: ARES-Phonon. It can perform phonon and related property calculations using either non-diagonal or diagonal supercell approaches. Particularly…
This paper presents a method to interpolate a periodic band-limited signal from its samples lying at nonuniform positions in a regular grid, which is based on the FFT and has the same complexity order as this last algorithm. This kind of…
A set of arbitrarily high-order WENO schemes for reconstructions on nonuniform grids is presented. These non-linear interpolation methods use simple smoothness indicators with a linear cost with respect to the order, making them easy to…
In this paper we present a Graphical Processing Unit accelerated mixed variational formulation for fast phononic band-structure calculation of arbitrarily complex unit cells and report speed gains of a hundred fold over unoptimized serial…
We present result of calculations of the surface phonon dispersion curves for Pt(110) using density functional theory in the local density approximation and norm conserving pseudopotentials in a mixed-basis approach. Linear response theory…
We propose an efficient numerical method to compute the $k$-space second Chern number in four-dimensional (4D) topological systems. Our approach employs an adaptive mesh refinement scheme to evaluate the Brillouin-zone integral, which…
A numerically efficient, accurate, and easily implemented integration scheme over convex Voronoi polyhedra (VP) is presented for use in {\it ab-initio} electronic-structure calculations. We combine a weighted Voronoi tessellation with…
An algorithm for the generation of non-uniform unstructured grids on ellipsoidal geometries is described. This technique is designed to generate high quality triangular and polygonal meshes appropriate for general circulation modelling on…
We review the concepts of the Voronoi binning technique (Cappellari & Copin 2003), which optimally solves the problem of preserving the maximum spatial resolution of general two-dimensional data, given a constraint on the minimum…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…