Related papers: Unfolding first-principles band structures
A spatial quantum model of spontaneous parametric down-conversion in nonlinear layered structures is developed expanding the interacting vectorial fields into monochromatic plane waves. A two-photon spectral amplitude depending on the…
The recent development of multidimensional ultrafast spectroscopy techniques calls for the introduction of computational schemes that allow for the simulation of such experiments and the interpretation of the corresponding results from a…
Even though organic conductors have complicated crystalline structure with low symmetry and large unit cell, band structure calculations predict multiband quasi-two dimensional electronic structure yielding very simple Fermi surface in most…
The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a…
Nonlinear superlattices exhibit unique features allowing for wave manipulations. Despite the increasing attention received, the underlying physical mechanisms and the evolution process of the band structures and bandgaps in strongly…
Recent realizations of exotic topological states in condensed matter and cold atoms have advanced the exploration for topological characteristics, such as invariant topological orders and band inversion. Here we construct a 1D optical…
The ability to tune the gaps of direct bandgap materials has tremendous potential for applications in the fields of LEDs and solar cells. However, lack of reproducibility of bandgaps due to quantum confinement observed in experiments on…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
Using time as an additional design parameter in electromagnetism, photonics, and wave physics is attracting considerable research interest, motivated by the possibility to explore physical phenomena and engineering opportunities beyond the…
Despite major experimental progresses in time-resolved and angle-resolved photoemission spectroscopy, a quantitative, microscopic framework for interpreting exciton-induced modifications of electronic band structures -- applicable even…
The spread of valence band Wannier functions in semiconductors and insulators is a characteristic property that gives a rough estimation of how insulating is the material. We elaborate that the gauge-invariant part of the spread can be…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
The computational cost of micromechanics for heterogeneous materials can be reduced in certain cases where symmetric boundary conditions are applicable. We derived an eighth symmetric formulation of the Generalized Method of Cells for…
Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function…
In this work, we use Wannier functions to analyze topological phase transitions in one dimensional photonic crystals. We first review the construction of exponentially localized Wannier functions in one dimension, and show how to…
Context: The technique of disentangling has been applied to numerous high-precision studies of spectroscopic binaries and multiple stars. Although, its possibilities have not yet been fully understood and exploited. Aims: Theoretical…
Numerical calculation of modes in dispersive and absorptive systems is performed using the finite element method. The dispersion is tackled in the frame of an extension of Maxwell's equations where auxiliary fields are added to the…
Band structure is a cornerstone to understand electronic properties of materials. Accurate band structure calculations using a high-level quantum-chemistry theory can be computationally very expensive. It is promising to speed up such…
Photonic band gaps for the soft x-rays, formed in the periodic structures of solids or dense plasmas, are theoretically investigated. Optical manipulation mechanisms for the soft x-rays, which are based on these band gaps, are…