Related papers: Nonuniform grids for Brillouin zone integration an…
This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity…
We present a new implementation of the k-space interpolation scheme for electronic structure presented by E. L. Shirley, Phys. Rev. B 54, 16464 (1996). The method permits the construction of a compact k-dependent Hamiltonian using a…
The growing availability of computational resources has significantly increased the interest of the scientific community in performing complex multi-physics and multi-domain simulations. However, the generation of appropriate computational…
One of the challenges in using numerical methods to address many-body problems is the multi-dimensional integration over poles. More often that not, one needs such integrations to be evaluated as a function of an external variable. An…
We present the full in-plane phonon dispersion of graphite obtained from inelastic x-ray scattering, including the optical and acoustic branches, as well as the mid-frequency range between the $K$ and $M$ points in the Brillouin zone, where…
The convolution method for the numerical solution of forward-backward stochastic differential equations (FBSDEs), introduced in [21], uses a uniform space grid. In this paper we utilize a tree-like spatial discretization that approximates…
We present a simple wavefront-like approach for computing multiplicatively weighted Voronoi diagrams of points and straight-line segments in the Euclidean plane. If the input sites may be assumed to be randomly weighted points then the use…
We introduce a framework for the generation of grid-shell structures that is based on Voronoi diagrams and allows us to design tessellations that achieve excellent static performances. We start from an analysis of stress on the input…
In this work, we propose an approach to perform non-uniform image interpolation based on a Gaussian Mixture Model. Traditional image interpolation methods, like nearest neighbor, bilinear, Hamming, Lanczos, etc. assume that the coordinates…
An algorithm for mapping the true phonon modes of a film, which are defined by a two-dimensional (2D) Brillouin zone, to the modes of the corresponding bulk material, which are defined by a three-dimensional (3D) Brillouin zone, is…
Spherical and polar geometries arise in many important areas of computational science, including weather and climate forecasting, optics, and astrophysics. In these applications, tensor-product grids are often used to represent unknowns.…
The application of Voronoi and Delaunay tessellation based methods for reconstructing continuous fields from discretely sampled data sets is discussed. The succesfull operation as ``multidimensional interpolation'' method is corroborated…
For the analysis of systems consisting of small, regular objects, the methods of mathematical morphology applied to images of these systems are well-suited. One of these methods is the use of Voronoi polygons. It was found that the Voronoi…
Noncentrosymmetric superconductors can support flat bands of zero-energy surface states in part of their surface Brillouin zone. This requires that they obey time-reversal symmetry and have a sufficiently strong triplet-to-singlet-pairing…
We consider how some methods of uniform and nonuniform interpolation by translates of radial basis functions -- specifically the so-called general multiquadrics -- perform in the presence of certain types of noise. These techniques provide…
In this work we study the symmetry properties of electrons and phonons in graphene systems as function of the number of layers. We derive the selection rules for the electron-radiation and for the electron-phonon interactions at all points…
We propose a Fast Fourier Transform based Periodic Interpolation Method (FFT-PIM), a flexible and computationally efficient approach for computing the scalar potential given by a superposition sum in a unit cell of an infinitely periodic…
Dispersion relation reflects the dependence of wave frequency on its wave vector when the wave passes through certain material. It demonstrates the properties of this material and thus it is critical. However, dispersion relation…
We observe anharmonic decay of the photoexcited coherent A1g phonon in bismuth to points in the Brillouin zone where conservation of momentum and energy are satisfied for three-phonon scattering. The decay of a coherent phonon can be…
We propose a data-driven interpolation method for approximating real-valued functions on smooth manifolds, based on the Laplace--Beltrami operator and Voronoi tessellations. Given pointwise evaluations, the method constructs a continuous…