Related papers: KPROJ: A Program for Unfolding Electronic and Phon…
The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as well as solutions relying on the developed framework (Automatic Flow,…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
The band structure in phononic crystals (PCs) is usually affected by the deformations of their soft components. In this work, hyperelastic transformation media is proposed to be integrated in the PCs'design, to achieve stable elastic…
In crystalline solids, disorder breaks translational symmetry and obscures k-resolved Bloch states, limiting an accurate description of wavefunction-based observables. In this work, we present a method that unfolds not only the band…
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…
We first propose fundamental solutions of wave propagation in one-dimensional dispersive chain subject to a localized initial perturbation in the displacement. Analytical solutions are obtained for both second order nonlinear dispersive…
Manipulating the dispersive characteristics of vibrational waves is beneficial for many applications, e.g., high-precision instruments. architected hierarchical phononic materials have sparked promise tunability of elastodynamic waves and…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
Metasurfaces, ultrathin and planar electromagnetic devices with sub-wavelength unit cells, have recently attracted enormous attention for their powerful control over electromagnetic waves, from microwave to visible range. With tunability…
Multi-channel parametric array loudspeaker (MCPAL) systems offer enhanced flexibility and promise for generating highly directional audio beams in real-world applications. However, efficient and accurate prediction of their generated sound…
A methodology for constructing a quasi-one-dimensional coupled-resonator phononic metamaterial is presented. This is achieved through the design of artificial phononic analogs of two molecular structures: trans-polyacetylene and…
In this paper we present a Graphical Processing Unit accelerated mixed variational formulation for fast phononic band-structure calculation of arbitrarily complex unit cells and report speed gains of a hundred fold over unoptimized serial…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
The investigation of metasurface, which is of great current interest, has opened up new degrees of freedom to research metamaterials. In this paper, we propose an ultrathin acoustic metasurface consisting of a series of structurally simple…
We report on development of a new feature of the code HFODD, allowing for the angular-momentum projection of cranked symmetry-unrestricted Slater determinants. After a brief overview of the main theoretical building blocks and formalism, we…
A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full…
We introduce a novel all-optical platform in multimode and multicore fibres. By using a low-power probe beam and a high-power counter-propagating control beam, we achieve advanced and dynamic control over light propagation within the…
With the rapid development of microwave photonics, which has expanded to numerous applications of commercial importance, eliminating the emerging bottlenecks becomes of vital importance. For example, as the main branch of microwave…
A computationally inexpensive k.p-based interpolation scheme is developed that can extend the eigenvalues and momentum matrix elements of a sparsely sampled k-point grid into a densely sampled one. Dense sampling, often required to…
In this paper we present a novel beamforming technique that can be used with an array of quantum sensors. The transmit waveform is a short-duration frequency comb constructed using a finite number of sinusoidal tones separated by a fixed…