Related papers: Unfolding first-principles band structures
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…
Improved performance in higher-order spectral density estimation is achieved using a general class of infinite-order kernels. These estimates are asymptotically less biased but with the same order of variance as compared to the classical…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
The supercell method is used to study the variation of the photonic bandgaps in one-dimensional photonic crystals under random perturbations to thicknesses of the layers. The results of both plane wave and analytical band structure and…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
A spectrally formulated finite element analysis based methodology has been proposed to calculate phononic band structure of reticulated honeycomb lattices having translationally invariant repetitive elements called unit cells. Bloch…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
Key words : The Maxwell equations, band structure calculations, Kohn-Korringa-Rostocker method, and multiple-scattering theory for photons. For those who are interested in how to prepare perfect mirror from a purely transparent material.…
The unfolding of a gamma ray spectrum experience many difficulties due to noise in the recorded data, that is based mainly on the change of photon energy due to scattering mechanisms (either in the detector or the medium), the accumulation…
We consider a model for a one-dimensional photonic crystal formed by a succession of Kerr-type equidistant spaceless interfaces immersed in a linear medium. We calculate the band structure and reflectance of this structure as a function of…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
We present the mathematical and numerical theory for evanescent waves in subwavelength band gap materials. We begin in the one-dimensional case, whereby fully explicit formulas for the complex band structure, in terms of the capacitance…
We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…
A kernel based procedure for correcting experimental data for distortions due to the finite resolution and limited detector acceptance is presented. The unfolding problem is known to be an ill-posed problem that can not be solved without…
Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here we carry out a controlled approach, using DMRG-computed natural orbital bands, to downfold the…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
Space group theory is pivotal in the design of nanophotonics devices, enabling the characterization of periodic optical structures such as photonic crystals. The aim of this study is to extend the application of nonsymmorphic space groups…
We find that the frequency spectra of layered phononic and photonic composites admit a universal struc- ture, independent of the geometry of the periodic-cell and the specific physical properties. We show that this representation extends to…
Nonsymmorphic symmetries can enforce band connectivity that obstructs a single-band Wannier description. We show that a fractional translation $\mathcal{L}$ connecting distinct high-symmetry Wyckoff positions generically renders the Wannier…