Related papers: Unfolding first-principles band structures
This paper provides a mathematical analysis of ultrafast ultrasound imaging. This newly emerging modality for biomedical imaging uses plane waves instead of focused waves in order to achieve very high frame rates. We derive the point spread…
When the electronic dispersion in a material is independent of momentum, it gives rise to strongly correlated flat bands, with the single particle energy, quenched. Though the notion of flat bands had been known since long, their…
A simple band model such as the effective mass approximation (EMA) can be used to quickly obtain the lower-energy region for the band structure of monolayer molybdenum disulfide. But the EMA band model cannot give the correct description…
Classically, anisotropic surface wave tomography is treated as an optimisation problem where it proceeds through a linearised two-step approach. It involves the construction of 2D group or phase velocity maps for each considered period,…
In this article we classify normal forms and unfoldings of linear maps in eigenspaces of (anti)-automorphisms of order two. Our main motivation is provided by applications to linear systems of ordinary differential equations, general and…
\citet{Shmuel2016JMPS} discovered that all infinite band structures of waves at normal incidence in two-phase laminates are encapsulated in a compact universal manifold. We show that manifolds of higher dimensionality encapsulate the band…
The spurious states found in numerical implementations of envelope function models for semiconductor heterostructures and nanostructures have been shown to be readily removed by employing a first-order difference scheme. This approach is…
Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
We propose a powerful and convenient method to systematically design flat-band lattice models, which overcomes the difficulties underlying the previous method. Especially, our method requires no elaborate calculations, applies to arbitrary…
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…
Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Cumulant mapping employs a statistical reconstruction of the whole by sampling its parts. The theory developed in this work formalises and extends ad hoc methods of `multi-fold' or `multi-dimensional' covariance mapping. Explicit formulae…
Optimal sampling of non band-limited functions is an issue of great importance that has attracted considerable attention. We propose to tackle this problem through the use of a frequency warping: First, by a nonlinear shrinking of…
An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of…
A new method recovers the phase difference of interfering wavefronts from a pattern of interference fringes, avoiding the phase discontinuity problem. The method relies on the numerical solution of one-dimensional first-order ordinary…
We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double-well per unit cell. By following the approach of (Marzari M and Vanderbilt D…
In this paper, we first establish a Quasinormal Mode (QNM) solver for open resonators made of materials with general dispersion which can be modeled by partial fractions, and develop the corresponding analytical QNM expansion method (QNMEM)…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…