Related papers: Unfolding first-principles band structures
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Slitless spectrometers can provide simultaneous imaging and spectral data over an extended field of view, thereby allowing rapid data acquisition for extended sources. In some instances, when the object is greatly extended or the spectral…
The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles by different techniques. Its band-by-band decomposition appeared recently as a powerful tool…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
In this paper, we compute the band structure of one- and two-dimensional phononic composites using the extended finite element method (X-FEM) on structured higher-order (spectral) finite element meshes. On using partition-of-unity…
(abbreviated) In this paper we develop a consistent WKBJ formalism, together with a formal first order perturbation theory for calculating the properties of the inertial modes of a uniformly rotating coreless body (modelled as a polytrope…
The electronic band structure of a liquid metal was investigated by measuring precisely the evolution of angle-resolved photoelectron spectra during the melting of a Pb monolayer on a Si(111) surface. We found that the liquid monolayer…
We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital…
We have developed a rigorous quantum model of spontaneous parametric down-conversion in a nonlinear 1D photonic-band-gap structure based upon expansion of the field into monochromatic plane waves. The model provides a two-photon amplitude…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We give a general method to calculate photonic band structure in the form of wave number $k$ as a function of frequency $\omega$, which is required whenever we want to calculate signal intensity related with photonic band structure. This…
We study the ring theory of the multiparameter deformations of the quantum Schubert cell algebras obtained from 2-cocycle twists. This is a large family, which extends the Artin-Schelter-Tate algebras of twisted quantum matrices. We…
We develop a formalism for the calculation of the frequency band structure of a phononic crystal consisting of non-overlapping elastic spheres, characterized by Lam\'e coefficients which may be complex and frequency dependent, arranged…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
We propose a new unfolding scheme to analyze energy spectra of complex large-scale systems which are inherently of multi-periodicity. Considering twisted bilayer graphene (tBLG) as an example, we first show that the conventional unfolding…
Research on manifold learning within a density ridge estimation framework has shown great potential in recent work for both estimation and de-noising of manifolds, building on the intuitive and well-defined notion of principal curves and…
A numerical recipe is given for obtaining the density image of an initially compact quantum mechanical wavefunction that has expanded by a large but finite factor under free flight. The recipe given avoids the memory storage problems that…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…